[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate

C76H113N3O12 — CID 160726745

IUPAC[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
SMILESCCC(C)(C)C(=O)NC1CCC(OC(=O)/C=C/c2ccc(OC)cc2)CC1.CCCCCCCCOc1ccc(/C=C/C(=O)OC2CCC(NC(=O)C(C)(C)CC)CC2)cc1.CCCCOc1ccc(/C=C/C(=O)OC2CCC(NC(=O)C(C)(C)CC)CC2)cc1
InChIInChI=1S/C29H45NO4.C25H37NO4.C22H31NO4/c1-5-7-8-9-10-11-22-33-25-17-12-23(13-18-25)14-21-27(31)34-26-19-15-24(16-20-26)30-28(32)29(3,4)6-2;1-5-7-18-29-21-13-8-19(9-14-21)10-17-23(27)30-22-15-11-20(12-16-22)26-24(28)25(3,4)6-2;1-5-22(2,3)21(25)23-17-9-13-19(14-10-17)27-20(24)15-8-16-6-11-18(26-4)12-7-16/h12-14,17-18,21,24,26H,5-11,15-16,19-20,22H2,1-4H3,(H,30,32);8-10,13-14,17,20,22H,5-7,11-12,15-16,18H2,1-4H3,(H,26,28);6-8,11-12,15,17,19H,5,9-10,13-14H2,1-4H3,(H,23,25)/b21-14+;17-10+;15-8+
InChIKeyRTUSEOINQRWVPF-NULKQWCMSA-N
MW1260.75 g/mol
LogP16.25
Rot. Bonds31

About [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate

[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate (PubChem CID 160726745) has the molecular formula C76H113N3O12 and a molecular weight of 1260.75 g/mol. Its IUPAC name is [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
PubChem CID160726745
Molecular FormulaC76H113N3O12
Molecular Weight1260.75 g/mol
Exact Mass1259.83
IUPAC Name[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate
SMILESCCC(C)(C)C(=O)NC1CCC(OC(=O)/C=C/c2ccc(OC)cc2)CC1.CCCCCCCCOc1ccc(/C=C/C(=O)OC2CCC(NC(=O)C(C)(C)CC)CC2)cc1.CCCCOc1ccc(/C=C/C(=O)OC2CCC(NC(=O)C(C)(C)CC)CC2)cc1
InChIInChI=1S/C29H45NO4.C25H37NO4.C22H31NO4/c1-5-7-8-9-10-11-22-33-25-17-12-23(13-18-25)14-21-27(31)34-26-19-15-24(16-20-26)30-28(32)29(3,4)6-2;1-5-7-18-29-21-13-8-19(9-14-21)10-17-23(27)30-22-15-11-20(12-16-22)26-24(28)25(3,4)6-2;1-5-22(2,3)21(25)23-17-9-13-19(14-10-17)27-20(24)15-8-16-6-11-18(26-4)12-7-16/h12-14,17-18,21,24,26H,5-11,15-16,19-20,22H2,1-4H3,(H,30,32);8-10,13-14,17,20,22H,5-7,11-12,15-16,18H2,1-4H3,(H,26,28);6-8,11-12,15,17,19H,5,9-10,13-14H2,1-4H3,(H,23,25)/b21-14+;17-10+;15-8+
InChIKeyRTUSEOINQRWVPF-NULKQWCMSA-N
XLogP16.25
TPSA193.89 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001260.75
LogP ≤ 516.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

4-(3-Adamantan-1-yl-ureido)-butyric acid 4-(2-ethoxycarbonyl-vinyl)-phenyl ester
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hnpsPLA2-IIa Inhibitor, 2n
CID 57339617
hnpsPLA2-IIa Inhibitor, 2c
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Benzyl 1-(4-(benzyloxy)benzyl)-2-((6,9-dibenzyl-3-isobutyl-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclotetradecan-12-yl)amino)-2-oxoethylcarbamate
CID 495914
4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[4-(2-methoxyethoxy)cyclohexyl]bicyclo[2.2.2]octane-1-carboxamide
CID 146623635
4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(4-methoxycyclohexyl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623695
bis(1-butan-2-yl-4-tert-butylbenzene);tris(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);tetrakis(2,2-dimethylbutanoic acid);2,2-dimethyl-N-propan-2-ylbutanamide;2-methylbutanoic acid;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 157291017
pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethylbutanoic acid;2,2-dimethyl-N-propan-2-ylbutanamide;tetrakis(2-methylbutanoic acid);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
CID 158006582
[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[2-[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)propan-2-yloxy]ethoxy]phenyl]prop-2-enoate
CID 168780146
[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[4,4-bis(3,3,4,4,5,5,5-heptafluoropentoxy)pentoxy]phenyl]prop-2-enoate
CID 168780149
[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[2-[1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)cyclohexyl]oxyethoxy]phenyl]prop-2-enoate
CID 168780150
[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-[4-[4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)pentoxy]phenyl]prop-2-enoate
CID 168780152

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate?
The IUPAC name of [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate (CID 160726745) is [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate is CCC(C)(C)C(=O)NC1CCC(OC(=O)/C=C/c2ccc(OC)cc2)CC1.CCCCCCCCOc1ccc(/C=C/C(=O)OC2CCC(NC(=O)C(C)(C)CC)CC2)cc1.CCCCOc1ccc(/C=C/C(=O)OC2CCC(NC(=O)C(C)(C)CC)CC2)cc1.
What is the InChIKey of [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate?
The InChIKey is RTUSEOINQRWVPF-NULKQWCMSA-N. The full InChI is InChI=1S/C29H45NO4.C25H37NO4.C22H31NO4/c1-5-7-8-9-10-11-22-33-25-17-12-23(13-18-25)14-21-27(31)34-26-19-15-24(16-20-26)30-28(32)29(3,4)6-2;1-5-7-18-29-21-13-8-19(9-14-21)10-17-23(27)30-22-15-11-20(12-16-22)26-24(28)25(3,4)6-2;1-5-22(2,3)21(25)23-17-9-13-19(14-10-17)27-20(24)15-8-16-6-11-18(26-4)12-7-16/h12-14,17-18,21,24,26H,5-11,15-16,19-20,22H2,1-4H3,(H,30,32);8-10,13-14,17,20,22H,5-7,11-12,15-16,18H2,1-4H3,(H,26,28);6-8,11-12,15,17,19H,5,9-10,13-14H2,1-4H3,(H,23,25)/b21-14+;17-10+;15-8+.
What are the key properties of [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate?
[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate has a molecular weight of 1260.75 g/mol, XLogP of 16.25, 31 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-butoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-methoxyphenyl)prop-2-enoate;[4-(2,2-dimethylbutanoylamino)cyclohexyl] (E)-3-(4-octoxyphenyl)prop-2-enoate is sourced from PubChem (CID 160726745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).