[4-(4-propylcyclohexyl)cyclohexyl] 2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]benzoate

C38H48O8 — CID 146668874

IUPAC[4-(4-propylcyclohexyl)cyclohexyl] 2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]benzoate
SMILESC=C(COC)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)COC)c(C(=O)OC3CCC(C4CCC(CCC)CC4)CC3)c2)cc1
InChIInChI=1S/C38H48O8/c1-6-7-27-8-10-28(11-9-27)29-12-17-33(18-13-29)45-38(41)34-22-31(16-21-35(34)46-37(40)26(3)24-43-5)30-14-19-32(20-15-30)44-36(39)25(2)23-42-4/h14-16,19-22,27-29,33H,2-3,6-13,17-18,23-24H2,1,4-5H3
InChIKeyMXSIOEGOAVECIU-UHFFFAOYSA-N
MW632.79 g/mol
LogP7.89
Rot. Bonds14

About [4-(4-propylcyclohexyl)cyclohexyl] 2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]benzoate

[4-(4-propylcyclohexyl)cyclohexyl] 2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]benzoate (PubChem CID 146668874) has the molecular formula C38H48O8 and a molecular weight of 632.79 g/mol. Its IUPAC name is [4-(4-propylcyclohexyl)cyclohexyl] 2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]benzoate.

Molecular Properties

Compound Name[4-(4-propylcyclohexyl)cyclohexyl] 2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]benzoate
PubChem CID146668874
Molecular FormulaC38H48O8
Molecular Weight632.79 g/mol
Exact Mass632.33
IUPAC Name[4-(4-propylcyclohexyl)cyclohexyl] 2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]benzoate
SMILESC=C(COC)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)COC)c(C(=O)OC3CCC(C4CCC(CCC)CC4)CC3)c2)cc1
InChIInChI=1S/C38H48O8/c1-6-7-27-8-10-28(11-9-27)29-12-17-33(18-13-29)45-38(41)34-22-31(16-21-35(34)46-37(40)26(3)24-43-5)30-14-19-32(20-15-30)44-36(39)25(2)23-42-4/h14-16,19-22,27-29,33H,2-3,6-13,17-18,23-24H2,1,4-5H3
InChIKeyMXSIOEGOAVECIU-UHFFFAOYSA-N
XLogP7.89
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146668668
[4-[4-(2-methylprop-2-enoyloxy)-3-[4-(4-propylcyclohexyl)phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146668096
[2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 146667990
[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146667924
(4-pentylphenyl) 5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-(2-methylprop-2-enoyloxy)benzoate
CID 146668748
[4-[3-[2-(4-pentylcyclohexyl)ethyl]-4-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146669112
[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146669142
[4-[4-[4-(2-methylprop-2-enoyloxy)-2-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146668965
2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 146668957
3-[4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]propyl 2-(methoxymethyl)prop-2-enoate
CID 146668073
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146704143
2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 146668879

Frequently Asked Questions

What is the IUPAC name of [4-(4-propylcyclohexyl)cyclohexyl] 2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]benzoate?
The IUPAC name of [4-(4-propylcyclohexyl)cyclohexyl] 2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]benzoate (CID 146668874) is [4-(4-propylcyclohexyl)cyclohexyl] 2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]benzoate.
What is the SMILES notation for [4-(4-propylcyclohexyl)cyclohexyl] 2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]benzoate?
The canonical SMILES for [4-(4-propylcyclohexyl)cyclohexyl] 2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]benzoate is C=C(COC)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)COC)c(C(=O)OC3CCC(C4CCC(CCC)CC4)CC3)c2)cc1.
What is the InChIKey of [4-(4-propylcyclohexyl)cyclohexyl] 2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]benzoate?
The InChIKey is MXSIOEGOAVECIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48O8/c1-6-7-27-8-10-28(11-9-27)29-12-17-33(18-13-29)45-38(41)34-22-31(16-21-35(34)46-37(40)26(3)24-43-5)30-14-19-32(20-15-30)44-36(39)25(2)23-42-4/h14-16,19-22,27-29,33H,2-3,6-13,17-18,23-24H2,1,4-5H3.
What are the key properties of [4-(4-propylcyclohexyl)cyclohexyl] 2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]benzoate?
[4-(4-propylcyclohexyl)cyclohexyl] 2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]benzoate has a molecular weight of 632.79 g/mol, XLogP of 7.89, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylcyclohexyl)cyclohexyl] 2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]benzoate is sourced from PubChem (CID 146668874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).