[1-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate

C84H129N3O12 — CID 161417093

IUPAC[1-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate
SMILESCCCCCCCCCCOc1ccc(/C=C/C(=O)N2CCC(OC(=O)C(C)(C)CC)CC2)cc1.CCCCCCCCOc1ccc(/C=C/C(=O)N2CCC(OC(=O)C(C)(C)CC)CC2)cc1.CCCCCCOc1ccc(/C=C/C(=O)N2CCC(OC(=O)C(C)(C)CC)CC2)cc1
InChIInChI=1S/C30H47NO4.C28H43NO4.C26H39NO4/c1-5-7-8-9-10-11-12-13-24-34-26-17-14-25(15-18-26)16-19-28(32)31-22-20-27(21-23-31)35-29(33)30(3,4)6-2;1-5-7-8-9-10-11-22-32-24-15-12-23(13-16-24)14-17-26(30)29-20-18-25(19-21-29)33-27(31)28(3,4)6-2;1-5-7-8-9-20-30-22-13-10-21(11-14-22)12-15-24(28)27-18-16-23(17-19-27)31-25(29)26(3,4)6-2/h14-19,27H,5-13,20-24H2,1-4H3;12-17,25H,5-11,18-22H2,1-4H3;10-15,23H,5-9,16-20H2,1-4H3/b19-16+;17-14+;15-12+
InChIKeyVWFNDVXXBDOXPR-HDHMJKIVSA-N
MW1372.96 g/mol
LogP19.23
Rot. Bonds39

About [1-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate

[1-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate (PubChem CID 161417093) has the molecular formula C84H129N3O12 and a molecular weight of 1372.96 g/mol. Its IUPAC name is [1-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate
PubChem CID161417093
Molecular FormulaC84H129N3O12
Molecular Weight1372.96 g/mol
Exact Mass1371.96
IUPAC Name[1-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate
SMILESCCCCCCCCCCOc1ccc(/C=C/C(=O)N2CCC(OC(=O)C(C)(C)CC)CC2)cc1.CCCCCCCCOc1ccc(/C=C/C(=O)N2CCC(OC(=O)C(C)(C)CC)CC2)cc1.CCCCCCOc1ccc(/C=C/C(=O)N2CCC(OC(=O)C(C)(C)CC)CC2)cc1
InChIInChI=1S/C30H47NO4.C28H43NO4.C26H39NO4/c1-5-7-8-9-10-11-12-13-24-34-26-17-14-25(15-18-26)16-19-28(32)31-22-20-27(21-23-31)35-29(33)30(3,4)6-2;1-5-7-8-9-10-11-22-32-24-15-12-23(13-16-24)14-17-26(30)29-20-18-25(19-21-29)33-27(31)28(3,4)6-2;1-5-7-8-9-20-30-22-13-10-21(11-14-22)12-15-24(28)27-18-16-23(17-19-27)31-25(29)26(3,4)6-2/h14-19,27H,5-13,20-24H2,1-4H3;12-17,25H,5-11,18-22H2,1-4H3;10-15,23H,5-9,16-20H2,1-4H3/b19-16+;17-14+;15-12+
InChIKeyVWFNDVXXBDOXPR-HDHMJKIVSA-N
XLogP19.23
TPSA167.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds39
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001372.96
LogP ≤ 519.23
H-Bond Donors ≤ 50
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 [1-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2,2-dimethylbutanoyl)piperidin-4-yl] (E)-3-(4-octoxyphenyl)prop-2-enoate
CID 155627211
[1-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2,2-dimethyl-N-[2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]butanamide;N-[2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-2,2-dimethylbutanamide;2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate;[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;2-[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl 2,2-dimethylbutanoate
CID 162128551
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one
CID 84561806
(E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid
CID 89449626
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
[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
(E)-1-(4-cyclopentylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 55774520
(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 82043241
(E)-1-(4-aminopiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 82365942
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate?
The IUPAC name of [1-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate (CID 161417093) is [1-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate is CCCCCCCCCCOc1ccc(/C=C/C(=O)N2CCC(OC(=O)C(C)(C)CC)CC2)cc1.CCCCCCCCOc1ccc(/C=C/C(=O)N2CCC(OC(=O)C(C)(C)CC)CC2)cc1.CCCCCCOc1ccc(/C=C/C(=O)N2CCC(OC(=O)C(C)(C)CC)CC2)cc1.
What is the InChIKey of [1-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate?
The InChIKey is VWFNDVXXBDOXPR-HDHMJKIVSA-N. The full InChI is InChI=1S/C30H47NO4.C28H43NO4.C26H39NO4/c1-5-7-8-9-10-11-12-13-24-34-26-17-14-25(15-18-26)16-19-28(32)31-22-20-27(21-23-31)35-29(33)30(3,4)6-2;1-5-7-8-9-10-11-22-32-24-15-12-23(13-16-24)14-17-26(30)29-20-18-25(19-21-29)33-27(31)28(3,4)6-2;1-5-7-8-9-20-30-22-13-10-21(11-14-22)12-15-24(28)27-18-16-23(17-19-27)31-25(29)26(3,4)6-2/h14-19,27H,5-13,20-24H2,1-4H3;12-17,25H,5-11,18-22H2,1-4H3;10-15,23H,5-9,16-20H2,1-4H3/b19-16+;17-14+;15-12+.
What are the key properties of [1-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate?
[1-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate has a molecular weight of 1372.96 g/mol, XLogP of 19.23, 39 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-hexoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate;[1-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]piperidin-4-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 161417093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).