2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate

C71H86O6 — CID 158099883

IUPAC2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
SMILESCCC(CC)(c1ccc(/C=C/C2(O)CCCCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)O)cc2)c(C)c1.CCC(CC)(c1ccc(/C=C/C2(O)CCCCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)OC)cc2)c(C)c1
InChIInChI=1S/C36H44O3.C35H42O3/c1-6-36(7-2,31-16-15-29(26(3)23-31)19-22-35(38)20-9-8-10-21-35)32-17-18-33(27(4)24-32)30-13-11-28(12-14-30)25-34(37)39-5;1-5-35(6-2,30-15-14-28(25(3)22-30)18-21-34(38)19-8-7-9-20-34)31-16-17-32(26(4)23-31)29-12-10-27(11-13-29)24-33(36)37/h11-19,22-24,38H,6-10,20-21,25H2,1-5H3;10-18,21-23,38H,5-9,19-20,24H2,1-4H3,(H,36,37)/b22-19+;21-18+
InChIKeyFPCVCPXDXCMFLM-GMHXZVJBSA-N
MW1035.46 g/mol
LogP16.91
Rot. Bonds18

About 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate

2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate (PubChem CID 158099883) has the molecular formula C71H86O6 and a molecular weight of 1035.46 g/mol. Its IUPAC name is 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate.

Molecular Properties

Compound Name2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
PubChem CID158099883
Molecular FormulaC71H86O6
Molecular Weight1035.46 g/mol
Exact Mass1034.64
IUPAC Name2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
SMILESCCC(CC)(c1ccc(/C=C/C2(O)CCCCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)O)cc2)c(C)c1.CCC(CC)(c1ccc(/C=C/C2(O)CCCCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)OC)cc2)c(C)c1
InChIInChI=1S/C36H44O3.C35H42O3/c1-6-36(7-2,31-16-15-29(26(3)23-31)19-22-35(38)20-9-8-10-21-35)32-17-18-33(27(4)24-32)30-13-11-28(12-14-30)25-34(37)39-5;1-5-35(6-2,30-15-14-28(25(3)22-30)18-21-34(38)19-8-7-9-20-34)31-16-17-32(26(4)23-31)29-12-10-27(11-13-29)24-33(36)37/h11-19,22-24,38H,6-10,20-21,25H2,1-5H3;10-18,21-23,38H,5-9,19-20,24H2,1-4H3,(H,36,37)/b22-19+;21-18+
InChIKeyFPCVCPXDXCMFLM-GMHXZVJBSA-N
XLogP16.91
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.46
LogP ≤ 516.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?
The IUPAC name of 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate (CID 158099883) is 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate.
What is the SMILES notation for 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?
The canonical SMILES for 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate is CCC(CC)(c1ccc(/C=C/C2(O)CCCCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)O)cc2)c(C)c1.CCC(CC)(c1ccc(/C=C/C2(O)CCCCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)OC)cc2)c(C)c1.
What is the InChIKey of 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?
The InChIKey is FPCVCPXDXCMFLM-GMHXZVJBSA-N. The full InChI is InChI=1S/C36H44O3.C35H42O3/c1-6-36(7-2,31-16-15-29(26(3)23-31)19-22-35(38)20-9-8-10-21-35)32-17-18-33(27(4)24-32)30-13-11-28(12-14-30)25-34(37)39-5;1-5-35(6-2,30-15-14-28(25(3)22-30)18-21-34(38)19-8-7-9-20-34)31-16-17-32(26(4)23-31)29-12-10-27(11-13-29)24-33(36)37/h11-19,22-24,38H,6-10,20-21,25H2,1-5H3;10-18,21-23,38H,5-9,19-20,24H2,1-4H3,(H,36,37)/b22-19+;21-18+.
What are the key properties of 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?
2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate has a molecular weight of 1035.46 g/mol, XLogP of 16.91, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid;methyl 2-[4-[4-[3-[4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate is sourced from PubChem (CID 158099883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).