[2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate

C33H52O3 — CID 138529255

IUPAC[2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CC1CCC(C2CCC(c3ccc(CCCCC)cc3)CC2)[C@@H](CC)C1
InChIInChI=1S/C33H52O3/c1-5-7-8-9-25-10-13-29(14-11-25)30-15-17-31(18-16-30)32-19-12-26(21-28(32)6-2)20-27(22-34)23-36-33(35)24(3)4/h10-11,13-14,26-28,30-32,34H,3,5-9,12,15-23H2,1-2,4H3/t26?,27?,28-,30?,31?,32?/m0/s1
InChIKeyBKZPORUPANCSBX-ZDZKYLRFSA-N
MW496.78 g/mol
LogP8.25
Rot. Bonds13

About [2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate

[2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 138529255) has the molecular formula C33H52O3 and a molecular weight of 496.78 g/mol. Its IUPAC name is [2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID138529255
Molecular FormulaC33H52O3
Molecular Weight496.78 g/mol
Exact Mass496.39
IUPAC Name[2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CC1CCC(C2CCC(c3ccc(CCCCC)cc3)CC2)[C@@H](CC)C1
InChIInChI=1S/C33H52O3/c1-5-7-8-9-25-10-13-29(14-11-25)30-15-17-31(18-16-30)32-19-12-26(21-28(32)6-2)20-27(22-34)23-36-33(35)24(3)4/h10-11,13-14,26-28,30-32,34H,3,5-9,12,15-23H2,1-2,4H3/t26?,27?,28-,30?,31?,32?/m0/s1
InChIKeyBKZPORUPANCSBX-ZDZKYLRFSA-N
XLogP8.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.78
LogP ≤ 58.25
H-Bond Donors ≤ 51
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 [2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[2-[[3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246668
[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
[2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134245222
[2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate
CID 134246772
[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate
CID 145412006
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245693
[2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate
CID 134244714
[2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate
CID 146659711
2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal
CID 142282835
[2-(hydroxymethyl)-3-[4-[2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134244646
[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate
CID 145411758
[2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate
CID 142282403

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate (CID 138529255) is [2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)CC1CCC(C2CCC(c3ccc(CCCCC)cc3)CC2)[C@@H](CC)C1.
What is the InChIKey of [2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is BKZPORUPANCSBX-ZDZKYLRFSA-N. The full InChI is InChI=1S/C33H52O3/c1-5-7-8-9-25-10-13-29(14-11-25)30-15-17-31(18-16-30)32-19-12-26(21-28(32)6-2)20-27(22-34)23-36-33(35)24(3)4/h10-11,13-14,26-28,30-32,34H,3,5-9,12,15-23H2,1-2,4H3/t26?,27?,28-,30?,31?,32?/m0/s1.
What are the key properties of [2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
[2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 496.78 g/mol, XLogP of 8.25, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 138529255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).