[2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate

C42H62O4 — CID 134244714

IUPAC[2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COCCCO)CC1CCC(C2CCC(c3ccc(-c4ccc(CCCCC)cc4)c(CC)c3)CC2)CC1
InChIInChI=1S/C42H62O4/c1-5-7-8-10-32-11-17-39(18-12-32)41-24-23-40(28-35(41)6-2)38-21-19-37(20-22-38)36-15-13-33(14-16-36)27-34(29-45-26-9-25-43)30-46-42(44)31(3)4/h11-12,17-18,23-24,28,33-34,36-38,43H,3,5-10,13-16,19-22,25-27,29-30H2,1-2,4H3
InChIKeyQGIMMXKDPDWYRB-UHFFFAOYSA-N
MW630.95 g/mol
LogP10.25
Rot. Bonds18

About [2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate

[2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate (PubChem CID 134244714) has the molecular formula C42H62O4 and a molecular weight of 630.95 g/mol. Its IUPAC name is [2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate
PubChem CID134244714
Molecular FormulaC42H62O4
Molecular Weight630.95 g/mol
Exact Mass630.46
IUPAC Name[2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COCCCO)CC1CCC(C2CCC(c3ccc(-c4ccc(CCCCC)cc4)c(CC)c3)CC2)CC1
InChIInChI=1S/C42H62O4/c1-5-7-8-10-32-11-17-39(18-12-32)41-24-23-40(28-35(41)6-2)38-21-19-37(20-22-38)36-15-13-33(14-16-36)27-34(29-45-26-9-25-43)30-46-42(44)31(3)4/h11-12,17-18,23-24,28,33-34,36-38,43H,3,5-10,13-16,19-22,25-27,29-30H2,1-2,4H3
InChIKeyQGIMMXKDPDWYRB-UHFFFAOYSA-N
XLogP10.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.95
LogP ≤ 510.25
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'}

Analyze [2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134245222
[2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate
CID 153304258
[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate
CID 145412006
[2-[[4-[3-ethyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]methyl]-4-[3-(hydroxymethyl)buta-1,3-dien-2-yloxy]butyl] 2-methylprop-2-enoate
CID 134245202
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245693
[3-[4-[2-[4-[4-(3-ethyl-4-hexylphenyl)phenyl]cyclohexyl]ethyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate;[3-[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate;[2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate;[2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate;[4-(2-methylprop-2-enoyloxy)-3-[4-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]cyclohexyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 159916287
[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134244814
[3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate
CID 134246647
2-[5-[2-ethyl-4-(4-methylcyclohexyl)phenyl]-2-[4-(3-hydroxypropyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 145122647
3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526949
[2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 138529255
[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate
CID 145411758

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate (CID 134244714) is [2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COCCCO)CC1CCC(C2CCC(c3ccc(-c4ccc(CCCCC)cc4)c(CC)c3)CC2)CC1.
What is the InChIKey of [2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate?
The InChIKey is QGIMMXKDPDWYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O4/c1-5-7-8-10-32-11-17-39(18-12-32)41-24-23-40(28-35(41)6-2)38-21-19-37(20-22-38)36-15-13-33(14-16-36)27-34(29-45-26-9-25-43)30-46-42(44)31(3)4/h11-12,17-18,23-24,28,33-34,36-38,43H,3,5-10,13-16,19-22,25-27,29-30H2,1-2,4H3.
What are the key properties of [2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate?
[2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate has a molecular weight of 630.95 g/mol, XLogP of 10.25, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134244714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).