[2-[[4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]phenyl]methyl]-3-hydroxypropyl] 2,3-dimethylbut-2-enoate

C36H52O3 — CID 134244421

IUPAC[2-[[4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]phenyl]methyl]-3-hydroxypropyl] 2,3-dimethylbut-2-enoate
SMILESCCCCCCC1CCC(CCc2ccc(-c3ccc(CC(CO)COC(=O)C(C)=C(C)C)cc3)cc2)CC1
InChIInChI=1S/C36H52O3/c1-5-6-7-8-9-29-10-12-30(13-11-29)14-15-31-16-20-34(21-17-31)35-22-18-32(19-23-35)24-33(25-37)26-39-36(38)28(4)27(2)3/h16-23,29-30,33,37H,5-15,24-26H2,1-4H3
InChIKeyMHVAHQMWTJNPFG-UHFFFAOYSA-N
MW532.81 g/mol
LogP9.11
Rot. Bonds15

About [2-[[4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]phenyl]methyl]-3-hydroxypropyl] 2,3-dimethylbut-2-enoate

[2-[[4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]phenyl]methyl]-3-hydroxypropyl] 2,3-dimethylbut-2-enoate (PubChem CID 134244421) has the molecular formula C36H52O3 and a molecular weight of 532.81 g/mol. Its IUPAC name is [2-[[4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]phenyl]methyl]-3-hydroxypropyl] 2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Name[2-[[4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]phenyl]methyl]-3-hydroxypropyl] 2,3-dimethylbut-2-enoate
PubChem CID134244421
Molecular FormulaC36H52O3
Molecular Weight532.81 g/mol
Exact Mass532.39
IUPAC Name[2-[[4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]phenyl]methyl]-3-hydroxypropyl] 2,3-dimethylbut-2-enoate
SMILESCCCCCCC1CCC(CCc2ccc(-c3ccc(CC(CO)COC(=O)C(C)=C(C)C)cc3)cc2)CC1
InChIInChI=1S/C36H52O3/c1-5-6-7-8-9-29-10-12-30(13-11-29)14-15-31-16-20-34(21-17-31)35-22-18-32(19-23-35)24-33(25-37)26-39-36(38)28(4)27(2)3/h16-23,29-30,33,37H,5-15,24-26H2,1-4H3
InChIKeyMHVAHQMWTJNPFG-UHFFFAOYSA-N
XLogP9.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 59.11
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-[[4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]phenyl]methyl]-3-hydroxypropyl] 2,3-dimethylbut-2-enoate with MolForge

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Related Compounds

[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
[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-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
2-methylprop-2-enal;(4-pentylcyclohexyl) 4-[4-[2-(hydroxymethyl)-3-methoxypropyl]phenyl]benzoate
CID 145412026
[2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411726
[4-[4-[4-[2-[4-(4-butylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-2-methylpropanoate
CID 158194890
2-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3-methoxypropan-1-ol
CID 142282233
[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate
CID 54119401
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67912833
[4-[2-[(3-hydroxy-2,2-dimethylpropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 166645823
ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 57323154

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]phenyl]methyl]-3-hydroxypropyl] 2,3-dimethylbut-2-enoate?
The IUPAC name of [2-[[4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]phenyl]methyl]-3-hydroxypropyl] 2,3-dimethylbut-2-enoate (CID 134244421) is [2-[[4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]phenyl]methyl]-3-hydroxypropyl] 2,3-dimethylbut-2-enoate.
What is the SMILES notation for [2-[[4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]phenyl]methyl]-3-hydroxypropyl] 2,3-dimethylbut-2-enoate?
The canonical SMILES for [2-[[4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]phenyl]methyl]-3-hydroxypropyl] 2,3-dimethylbut-2-enoate is CCCCCCC1CCC(CCc2ccc(-c3ccc(CC(CO)COC(=O)C(C)=C(C)C)cc3)cc2)CC1.
What is the InChIKey of [2-[[4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]phenyl]methyl]-3-hydroxypropyl] 2,3-dimethylbut-2-enoate?
The InChIKey is MHVAHQMWTJNPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52O3/c1-5-6-7-8-9-29-10-12-30(13-11-29)14-15-31-16-20-34(21-17-31)35-22-18-32(19-23-35)24-33(25-37)26-39-36(38)28(4)27(2)3/h16-23,29-30,33,37H,5-15,24-26H2,1-4H3.
What are the key properties of [2-[[4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]phenyl]methyl]-3-hydroxypropyl] 2,3-dimethylbut-2-enoate?
[2-[[4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]phenyl]methyl]-3-hydroxypropyl] 2,3-dimethylbut-2-enoate has a molecular weight of 532.81 g/mol, XLogP of 9.11, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]phenyl]methyl]-3-hydroxypropyl] 2,3-dimethylbut-2-enoate is sourced from PubChem (CID 134244421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).