[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(methoxymethyl)-2-methylbutyl] 2-methylprop-2-enoate;5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal

C37H60O6 — CID 145411691

IUPAC[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(methoxymethyl)-2-methylbutyl] 2-methylprop-2-enoate;5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal
SMILESC=C(C)C(=O)OCC(C)(CCC1CCC(c2ccc(CCCCC)c(CC)c2)CC1)COC.C=C(C=O)CC(CO)CO
InChIInChI=1S/C30H48O3.C7H12O3/c1-7-9-10-11-26-16-17-28(20-25(26)8-2)27-14-12-24(13-15-27)18-19-30(5,21-32-6)22-33-29(31)23(3)4;1-6(3-8)2-7(4-9)5-10/h16-17,20,24,27H,3,7-15,18-19,21-22H2,1-2,4-6H3;3,7,9-10H,1-2,4-5H2
InChIKeyQYZUGZBPPPYTIT-UHFFFAOYSA-N
MW600.88 g/mol
LogP7.54
Rot. Bonds19

About [4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(methoxymethyl)-2-methylbutyl] 2-methylprop-2-enoate;5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal

[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(methoxymethyl)-2-methylbutyl] 2-methylprop-2-enoate;5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal (PubChem CID 145411691) has the molecular formula C37H60O6 and a molecular weight of 600.88 g/mol. Its IUPAC name is [4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(methoxymethyl)-2-methylbutyl] 2-methylprop-2-enoate;5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal.

Molecular Properties

Compound Name[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(methoxymethyl)-2-methylbutyl] 2-methylprop-2-enoate;5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal
PubChem CID145411691
Molecular FormulaC37H60O6
Molecular Weight600.88 g/mol
Exact Mass600.44
IUPAC Name[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(methoxymethyl)-2-methylbutyl] 2-methylprop-2-enoate;5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal
SMILESC=C(C)C(=O)OCC(C)(CCC1CCC(c2ccc(CCCCC)c(CC)c2)CC1)COC.C=C(C=O)CC(CO)CO
InChIInChI=1S/C30H48O3.C7H12O3/c1-7-9-10-11-26-16-17-28(20-25(26)8-2)27-14-12-24(13-15-27)18-19-30(5,21-32-6)22-33-29(31)23(3)4;1-6(3-8)2-7(4-9)5-10/h16-17,20,24,27H,3,7-15,18-19,21-22H2,1-2,4-6H3;3,7,9-10H,1-2,4-5H2
InChIKeyQYZUGZBPPPYTIT-UHFFFAOYSA-N
XLogP7.54
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.88
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate
CID 145411758
[2-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 138529750
3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193477
[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134244814
3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526980
[2-[4-(4-heptylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 138529746
[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(2-hydroxyprop-2-enoyloxymethyl)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylpropanoate
CID 146668707
3-[5-[4-(4-pentylcyclohexyl)cyclohexyl]-2-(3-tributoxysilylpropyl)phenyl]propyl 2-methylprop-2-enoate
CID 140837913
3-[[4-(3-ethyl-4-pentylphenyl)cyclohexyl]methyl]-5-methoxypentan-1-ol
CID 138529425
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
3-[5-[2-ethyl-4-[2-ethyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 139378071
3-[2-(2-hydroxyethoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193424

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(methoxymethyl)-2-methylbutyl] 2-methylprop-2-enoate;5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal?
The IUPAC name of [4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(methoxymethyl)-2-methylbutyl] 2-methylprop-2-enoate;5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal (CID 145411691) is [4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(methoxymethyl)-2-methylbutyl] 2-methylprop-2-enoate;5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal.
What is the SMILES notation for [4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(methoxymethyl)-2-methylbutyl] 2-methylprop-2-enoate;5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal?
The canonical SMILES for [4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(methoxymethyl)-2-methylbutyl] 2-methylprop-2-enoate;5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal is C=C(C)C(=O)OCC(C)(CCC1CCC(c2ccc(CCCCC)c(CC)c2)CC1)COC.C=C(C=O)CC(CO)CO.
What is the InChIKey of [4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(methoxymethyl)-2-methylbutyl] 2-methylprop-2-enoate;5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal?
The InChIKey is QYZUGZBPPPYTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O3.C7H12O3/c1-7-9-10-11-26-16-17-28(20-25(26)8-2)27-14-12-24(13-15-27)18-19-30(5,21-32-6)22-33-29(31)23(3)4;1-6(3-8)2-7(4-9)5-10/h16-17,20,24,27H,3,7-15,18-19,21-22H2,1-2,4-6H3;3,7,9-10H,1-2,4-5H2.
What are the key properties of [4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(methoxymethyl)-2-methylbutyl] 2-methylprop-2-enoate;5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal?
[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(methoxymethyl)-2-methylbutyl] 2-methylprop-2-enoate;5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal has a molecular weight of 600.88 g/mol, XLogP of 7.54, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(methoxymethyl)-2-methylbutyl] 2-methylprop-2-enoate;5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanal is sourced from PubChem (CID 145411691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).