[3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate

C33H52O3 — CID 138529389

IUPAC[3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC)c1ccc(CCC2CCC(C3CCC(CCCCC)CC3)CC2)cc1
InChIInChI=1S/C33H52O3/c1-5-6-7-8-26-11-17-29(18-12-26)30-19-13-27(14-20-30)9-10-28-15-21-31(22-16-28)32(23-35-4)24-36-33(34)25(2)3/h15-16,21-22,26-27,29-30,32H,2,5-14,17-20,23-24H2,1,3-4H3
InChIKeyHBOMRCOYWOUMPY-UHFFFAOYSA-N
MW496.78 g/mol
LogP8.66
Rot. Bonds14

About [3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate

[3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate (PubChem CID 138529389) has the molecular formula C33H52O3 and a molecular weight of 496.78 g/mol. Its IUPAC name is [3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate
PubChem CID138529389
Molecular FormulaC33H52O3
Molecular Weight496.78 g/mol
Exact Mass496.39
IUPAC Name[3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC)c1ccc(CCC2CCC(C3CCC(CCCCC)CC3)CC2)cc1
InChIInChI=1S/C33H52O3/c1-5-6-7-8-26-11-17-29(18-12-26)30-19-13-27(14-20-30)9-10-28-15-21-31(22-16-28)32(23-35-4)24-36-33(34)25(2)3/h15-16,21-22,26-27,29-30,32H,2,5-14,17-20,23-24H2,1,3-4H3
InChIKeyHBOMRCOYWOUMPY-UHFFFAOYSA-N
XLogP8.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.78
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[3-(methylamino)-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate
CID 145412014
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244596
[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)oxyethoxy]phenyl]propyl] 2-methylprop-2-enoate
CID 138529617
2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]propoxy]-2-methylidenebut-3-en-1-ol
CID 145411775
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 155029900
[3-hydroxy-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-methylprop-2-enoate
CID 134244724
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]propyl] 3-hydroxy-2-methylidenebutanoate
CID 148984226
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246665
[3-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate
CID 155029880
[2-(hydroxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propyl] 2-methylprop-2-enoate
CID 139525265
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246128
2-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3-methoxypropan-1-ol
CID 142282233

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate (CID 138529389) is [3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COC)c1ccc(CCC2CCC(C3CCC(CCCCC)CC3)CC2)cc1.
What is the InChIKey of [3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate?
The InChIKey is HBOMRCOYWOUMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O3/c1-5-6-7-8-26-11-17-29(18-12-26)30-19-13-27(14-20-30)9-10-28-15-21-31(22-16-28)32(23-35-4)24-36-33(34)25(2)3/h15-16,21-22,26-27,29-30,32H,2,5-14,17-20,23-24H2,1,3-4H3.
What are the key properties of [3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate?
[3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate has a molecular weight of 496.78 g/mol, XLogP of 8.66, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 138529389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).