[4-[4-[4-[2-[4-(4-butylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-2-methylpropanoate

C43H62O6 — CID 158194890

IUPAC[4-[4-[4-[2-[4-(4-butylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-2-methylpropanoate
SMILESC=C(CO)C(=O)OCC(CCC1CCC(C2CCC(CCc3ccc(-c4ccc(CCCC)cc4)cc3)CC2)CC1)COC(=O)C(C)CO
InChIInChI=1S/C43H62O6/c1-4-5-6-33-11-19-38(20-12-33)39-21-13-34(14-22-39)7-8-35-15-23-40(24-16-35)41-25-17-36(18-26-41)9-10-37(29-48-42(46)31(2)27-44)30-49-43(47)32(3)28-45/h11-14,19-22,32,35-37,40-41,44-45H,2,4-10,15-18,23-30H2,1,3H3
InChIKeyGAFKMIYWYDBFFY-UHFFFAOYSA-N
MW674.96 g/mol
LogP8.90
Rot. Bonds19

About [4-[4-[4-[2-[4-(4-butylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-2-methylpropanoate

[4-[4-[4-[2-[4-(4-butylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-2-methylpropanoate (PubChem CID 158194890) has the molecular formula C43H62O6 and a molecular weight of 674.96 g/mol. Its IUPAC name is [4-[4-[4-[2-[4-(4-butylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name[4-[4-[4-[2-[4-(4-butylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-2-methylpropanoate
PubChem CID158194890
Molecular FormulaC43H62O6
Molecular Weight674.96 g/mol
Exact Mass674.45
IUPAC Name[4-[4-[4-[2-[4-(4-butylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-2-methylpropanoate
SMILESC=C(CO)C(=O)OCC(CCC1CCC(C2CCC(CCc3ccc(-c4ccc(CCCC)cc4)cc3)CC2)CC1)COC(=O)C(C)CO
InChIInChI=1S/C43H62O6/c1-4-5-6-33-11-19-38(20-12-33)39-21-13-34(14-22-39)7-8-35-15-23-40(24-16-35)41-25-17-36(18-26-41)9-10-37(29-48-42(46)31(2)27-44)30-49-43(47)32(3)28-45/h11-14,19-22,32,35-37,40-41,44-45H,2,4-10,15-18,23-30H2,1,3H3
InChIKeyGAFKMIYWYDBFFY-UHFFFAOYSA-N
XLogP8.90
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.96
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[4-[4-[2-[4-(4-butylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-2-methylpropanoate with MolForge

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Related Compounds

[4-[4-[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-3-fluorophenyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] (2S)-3-hydroxy-2-methylpropanoate
CID 145411920
[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245482
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244596
[2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411726
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135
2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411779
[2-[[4-[4-[2-[4-(4-fluorobutyl)cyclohexyl]ethyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246562
[2-(methoxymethyl)-4-[4-[5-(4-pentylcyclohexyl)pentyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411984
[2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate
CID 146659711
[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)cyclohexyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244441
[2-(2-methylprop-2-enoyloxymethyl)-6-[4-[2-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)ethyl]phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245268
[2-[[4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]phenyl]methyl]-3-hydroxypropyl] 2,3-dimethylbut-2-enoate
CID 134244421

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[2-[4-(4-butylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-2-methylpropanoate?
The IUPAC name of [4-[4-[4-[2-[4-(4-butylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-2-methylpropanoate (CID 158194890) is [4-[4-[4-[2-[4-(4-butylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-2-methylpropanoate.
What is the SMILES notation for [4-[4-[4-[2-[4-(4-butylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-2-methylpropanoate?
The canonical SMILES for [4-[4-[4-[2-[4-(4-butylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-2-methylpropanoate is C=C(CO)C(=O)OCC(CCC1CCC(C2CCC(CCc3ccc(-c4ccc(CCCC)cc4)cc3)CC2)CC1)COC(=O)C(C)CO.
What is the InChIKey of [4-[4-[4-[2-[4-(4-butylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-2-methylpropanoate?
The InChIKey is GAFKMIYWYDBFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62O6/c1-4-5-6-33-11-19-38(20-12-33)39-21-13-34(14-22-39)7-8-35-15-23-40(24-16-35)41-25-17-36(18-26-41)9-10-37(29-48-42(46)31(2)27-44)30-49-43(47)32(3)28-45/h11-14,19-22,32,35-37,40-41,44-45H,2,4-10,15-18,23-30H2,1,3H3.
What are the key properties of [4-[4-[4-[2-[4-(4-butylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-2-methylpropanoate?
[4-[4-[4-[2-[4-(4-butylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-2-methylpropanoate has a molecular weight of 674.96 g/mol, XLogP of 8.90, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[2-[4-(4-butylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 158194890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).