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

C35H42O3 — CID 67065281

IUPAC2-[3-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid
SMILESCCC(CC)(c1ccc(C=CC2(O)CCCCC2)c(C)c1)c1ccc(-c2cccc(CC(=O)O)c2)c(C)c1
InChIInChI=1S/C35H42O3/c1-5-35(6-2,30-14-13-28(25(3)21-30)17-20-34(38)18-8-7-9-19-34)31-15-16-32(26(4)22-31)29-12-10-11-27(23-29)24-33(36)37/h10-17,20-23,38H,5-9,18-19,24H2,1-4H3,(H,36,37)
InChIKeyVSRKOXGHJUCVAA-UHFFFAOYSA-N
MW510.72 g/mol
LogP8.41
Rot. Bonds9

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

2-[3-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid (PubChem CID 67065281) has the molecular formula C35H42O3 and a molecular weight of 510.72 g/mol. Its IUPAC name is 2-[3-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid
PubChem CID67065281
Molecular FormulaC35H42O3
Molecular Weight510.72 g/mol
Exact Mass510.31
IUPAC Name2-[3-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid
SMILESCCC(CC)(c1ccc(C=CC2(O)CCCCC2)c(C)c1)c1ccc(-c2cccc(CC(=O)O)c2)c(C)c1
InChIInChI=1S/C35H42O3/c1-5-35(6-2,30-14-13-28(25(3)21-30)17-20-34(38)18-8-7-9-19-34)31-15-16-32(26(4)22-31)29-12-10-11-27(23-29)24-33(36)37/h10-17,20-23,38H,5-9,18-19,24H2,1-4H3,(H,36,37)
InChIKeyVSRKOXGHJUCVAA-UHFFFAOYSA-N
XLogP8.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid (CID 67065281) is 2-[3-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid is CCC(CC)(c1ccc(C=CC2(O)CCCCC2)c(C)c1)c1ccc(-c2cccc(CC(=O)O)c2)c(C)c1.
What is the InChIKey of 2-[3-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid?
The InChIKey is VSRKOXGHJUCVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O3/c1-5-35(6-2,30-14-13-28(25(3)21-30)17-20-34(38)18-8-7-9-19-34)31-15-16-32(26(4)22-31)29-12-10-11-27(23-29)24-33(36)37/h10-17,20-23,38H,5-9,18-19,24H2,1-4H3,(H,36,37).
What are the key properties of 2-[3-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid?
2-[3-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid has a molecular weight of 510.72 g/mol, XLogP of 8.41, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetic acid is sourced from PubChem (CID 67065281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).