[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate

C28H44O3 — CID 145411758

IUPAC[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CCC1CCC(c2ccc(CCCCC)c(CC)c2)CC1
InChIInChI=1S/C28H44O3/c1-5-7-8-9-25-16-17-27(18-24(25)6-2)26-14-12-22(13-15-26)10-11-23(19-29)20-31-28(30)21(3)4/h16-18,22-23,26,29H,3,5-15,19-20H2,1-2,4H3
InChIKeyNYKSLPOVGHKYTF-UHFFFAOYSA-N
MW428.66 g/mol
LogP6.76
Rot. Bonds13

About [4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate

[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate (PubChem CID 145411758) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is [4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate
PubChem CID145411758
Molecular FormulaC28H44O3
Molecular Weight428.66 g/mol
Exact Mass428.33
IUPAC Name[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CCC1CCC(c2ccc(CCCCC)c(CC)c2)CC1
InChIInChI=1S/C28H44O3/c1-5-7-8-9-25-16-17-27(18-24(25)6-2)26-14-12-22(13-15-26)10-11-23(19-29)20-31-28(30)21(3)4/h16-18,22-23,26,29H,3,5-15,19-20H2,1-2,4H3
InChIKeyNYKSLPOVGHKYTF-UHFFFAOYSA-N
XLogP6.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 56.76
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

[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134244814
3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193477
[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(methoxymethyl)-2-methylbutyl] 2-methylprop-2-enoate;5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal
CID 145411691
3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526980
[5-[dimethyl-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]silyl]-2-(hydroxymethyl)pentyl] 2-methylprop-2-enoate
CID 153277148
[2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134245222
[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-[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
[3-hydroxy-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-methylprop-2-enoate
CID 134244724
3-[2-[5-hydroxy-4-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526946
[2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate
CID 146659711
[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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate (CID 145411758) is [4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)CCC1CCC(c2ccc(CCCCC)c(CC)c2)CC1.
What is the InChIKey of [4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate?
The InChIKey is NYKSLPOVGHKYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O3/c1-5-7-8-9-25-16-17-27(18-24(25)6-2)26-14-12-22(13-15-26)10-11-23(19-29)20-31-28(30)21(3)4/h16-18,22-23,26,29H,3,5-15,19-20H2,1-2,4H3.
What are the key properties of [4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate?
[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate has a molecular weight of 428.66 g/mol, XLogP of 6.76, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 145411758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).