[3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate

C33H48O3 — CID 134246647

IUPAC[3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCO)CC1CCC(c2ccc3cc(CCCCCCC)ccc3c2)CC1
InChIInChI=1S/C33H48O3/c1-4-5-6-7-8-9-26-12-15-32-24-31(17-16-30(32)23-26)29-13-10-27(11-14-29)22-28(18-20-34)19-21-36-33(35)25(2)3/h12,15-17,23-24,27-29,34H,2,4-11,13-14,18-22H2,1,3H3
InChIKeyRNOJDKPHXMFNLB-UHFFFAOYSA-N
MW492.74 g/mol
LogP8.52
Rot. Bonds15

About [3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate

[3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate (PubChem CID 134246647) has the molecular formula C33H48O3 and a molecular weight of 492.74 g/mol. Its IUPAC name is [3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate
PubChem CID134246647
Molecular FormulaC33H48O3
Molecular Weight492.74 g/mol
Exact Mass492.36
IUPAC Name[3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CCO)CC1CCC(c2ccc3cc(CCCCCCC)ccc3c2)CC1
InChIInChI=1S/C33H48O3/c1-4-5-6-7-8-9-26-12-15-32-24-31(17-16-30(32)23-26)29-13-10-27(11-14-29)22-28(18-20-34)19-21-36-33(35)25(2)3/h12,15-17,23-24,27-29,34H,2,4-11,13-14,18-22H2,1,3H3
InChIKeyRNOJDKPHXMFNLB-UHFFFAOYSA-N
XLogP8.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 58.52
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'}

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Related Compounds

[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
[5-(2-methylprop-2-enoyloxy)-3-[[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245200
[5-[2-(hydroxymethyl)prop-2-enoxy]-3-[4-[6-(4-pentylphenyl)naphthalen-2-yl]cyclohexyl]pentyl] 2-methylprop-2-enoate
CID 145411912
[2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134245222
[2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate
CID 134244714
[5-hydroxy-3-[4-[4-(6-pentylnaphthalen-2-yl)phenyl]cyclohex-3-en-1-yl]pentyl] 2-methylprop-2-enoate
CID 134246369
[5-(2-methylprop-2-enoyloxy)-3-[[4-[4-[4-(4,4,4-trifluorobutyl)phenyl]cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525415
[5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate
CID 134244759
3-[[4-(3-ethyl-4-pentylphenyl)cyclohexyl]methyl]-5-methoxypentan-1-ol
CID 138529425
[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
[3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246733

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate (CID 134246647) is [3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(CCO)CC1CCC(c2ccc3cc(CCCCCCC)ccc3c2)CC1.
What is the InChIKey of [3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate?
The InChIKey is RNOJDKPHXMFNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O3/c1-4-5-6-7-8-9-26-12-15-32-24-31(17-16-30(32)23-26)29-13-10-27(11-14-29)22-28(18-20-34)19-21-36-33(35)25(2)3/h12,15-17,23-24,27-29,34H,2,4-11,13-14,18-22H2,1,3H3.
What are the key properties of [3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate?
[3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate has a molecular weight of 492.74 g/mol, XLogP of 8.52, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134246647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).