[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexyl]phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C33H50O4 — CID 155716278

IUPAC[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexyl]phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OCCCCCCc1ccc(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)cc1C
InChIInChI=1S/C33H50O4/c1-5-10-26-12-14-28(15-13-26)29-16-18-30(19-17-29)33(35)37-31-21-20-27(25(4)23-31)11-8-6-7-9-22-36-32(34)24(2)3/h20-21,23,26,28-30H,2,5-19,22H2,1,3-4H3
InChIKeyVTXXOMLAEBZJQJ-UHFFFAOYSA-N
MW510.76 g/mol
LogP8.54
Rot. Bonds13

About [3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexyl]phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexyl]phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 155716278) has the molecular formula C33H50O4 and a molecular weight of 510.76 g/mol. Its IUPAC name is [3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexyl]phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexyl]phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID155716278
Molecular FormulaC33H50O4
Molecular Weight510.76 g/mol
Exact Mass510.37
IUPAC Name[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexyl]phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OCCCCCCc1ccc(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)cc1C
InChIInChI=1S/C33H50O4/c1-5-10-26-12-14-28(15-13-26)29-16-18-30(19-17-29)33(35)37-31-21-20-27(25(4)23-31)11-8-6-7-9-22-36-32(34)24(2)3/h20-21,23,26,28-30H,2,5-19,22H2,1,3-4H3
InChIKeyVTXXOMLAEBZJQJ-UHFFFAOYSA-N
XLogP8.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23335039
[3-chloro-4-(6-methoxyhexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;prop-2-enal
CID 155716279
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
bis[4-(4-butylcyclohexanecarbonyl)oxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenyl] piperazine-1,4-dicarboxylate;bis[3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-(4-pentylcyclohexanecarbonyl)oxyphenyl] cyclohexane-1,4-dicarboxylate;bis[3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-(4-propylcyclohexanecarbonyl)oxyphenyl] cyclohexane-1,4-dicarboxylate;bis[4-(4-pentylcyclohexanecarbonyl)oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[4-(4-pentylcyclohexanecarbonyl)oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenyl] piperazine-1,4-dicarboxylate
CID 165103831
3-(4-propylcyclohexyl)propyl 2-methylprop-2-enoate
CID 59289014
bis[4-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 129258150
[4-(6-prop-2-enoyloxyhexylsulfonyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 59281735
ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 142301465
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
[4-[4-(2-methylprop-2-enoyloxy)butoxycarbonyloxy]phenyl] cyclohexanecarboxylate
CID 89073253
4-O-[6-[6-[6-[6-[6-[4-(4-acetyloxyphenoxy)carbonylphenoxy]hexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 164936534

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexyl]phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexyl]phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 155716278) is [3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexyl]phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexyl]phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexyl]phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is C=C(C)C(=O)OCCCCCCc1ccc(OC(=O)C2CCC(C3CCC(CCC)CC3)CC2)cc1C.
What is the InChIKey of [3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexyl]phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is VTXXOMLAEBZJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O4/c1-5-10-26-12-14-28(15-13-26)29-16-18-30(19-17-29)33(35)37-31-21-20-27(25(4)23-31)11-8-6-7-9-22-36-32(34)24(2)3/h20-21,23,26,28-30H,2,5-19,22H2,1,3-4H3.
What are the key properties of [3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexyl]phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexyl]phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 510.76 g/mol, XLogP of 8.54, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexyl]phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 155716278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).