[3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate

C39H56O4 — CID 138529431

IUPAC[3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(COC)C1CCC(CCc2ccc(C3CCC(c4ccc(CCCCC)cc4)CC3)cc2)CC1
InChIInChI=1S/C39H56O4/c1-4-5-6-7-30-10-16-33(17-11-30)35-22-24-36(25-23-35)34-18-12-31(13-19-34)8-9-32-14-20-37(21-15-32)38(27-42-3)28-43-39(41)29(2)26-40/h10-13,16-19,32,35-38,40H,2,4-9,14-15,20-28H2,1,3H3
InChIKeyDIGYRDCOPRPYHJ-UHFFFAOYSA-N
MW588.87 g/mol
LogP8.95
Rot. Bonds16

About [3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate

[3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 138529431) has the molecular formula C39H56O4 and a molecular weight of 588.87 g/mol. Its IUPAC name is [3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID138529431
Molecular FormulaC39H56O4
Molecular Weight588.87 g/mol
Exact Mass588.42
IUPAC Name[3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(COC)C1CCC(CCc2ccc(C3CCC(c4ccc(CCCCC)cc4)CC3)cc2)CC1
InChIInChI=1S/C39H56O4/c1-4-5-6-7-30-10-16-33(17-11-30)35-22-24-36(25-23-35)34-18-12-31(13-19-34)8-9-32-14-20-37(21-15-32)38(27-42-3)28-43-39(41)29(2)26-40/h10-13,16-19,32,35-38,40H,2,4-9,14-15,20-28H2,1,3H3
InChIKeyDIGYRDCOPRPYHJ-UHFFFAOYSA-N
XLogP8.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.87
LogP ≤ 58.95
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411779
[2-[4-[4-[4-[2-(3-ethyl-4-pentylphenyl)ethyl]phenyl]cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245651
[3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 142282471
[2-[4-[4-(3-fluoropropyl)phenyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246327
[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711628
[4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate
CID 134244694
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135
[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-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate
CID 134246454
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711016
[3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]-2-[5-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]oxan-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244593
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]cyclohexyl]propyl] 3-hydroxy-2,2-dimethylpropanoate
CID 139525220

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 138529431) is [3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(COC)C1CCC(CCc2ccc(C3CCC(c4ccc(CCCCC)cc4)CC3)cc2)CC1.
What is the InChIKey of [3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is DIGYRDCOPRPYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56O4/c1-4-5-6-7-30-10-16-33(17-11-30)35-22-24-36(25-23-35)34-18-12-31(13-19-34)8-9-32-14-20-37(21-15-32)38(27-42-3)28-43-39(41)29(2)26-40/h10-13,16-19,32,35-38,40H,2,4-9,14-15,20-28H2,1,3H3.
What are the key properties of [3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
[3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 588.87 g/mol, XLogP of 8.95, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 138529431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).