2-[3,4-bis(1-hydroxycyclohexyl)phenyl]acetic acid

C20H28O4 — CID 151833812

IUPAC2-[3,4-bis(1-hydroxycyclohexyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C2(O)CCCCC2)c(C2(O)CCCCC2)c1
InChIInChI=1S/C20H28O4/c21-18(22)14-15-7-8-16(19(23)9-3-1-4-10-19)17(13-15)20(24)11-5-2-6-12-20/h7-8,13,23-24H,1-6,9-12,14H2,(H,21,22)
InChIKeySFFPPQVENDTEEZ-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.62
Rot. Bonds4

About 2-[3,4-bis(1-hydroxycyclohexyl)phenyl]acetic acid

2-[3,4-bis(1-hydroxycyclohexyl)phenyl]acetic acid (PubChem CID 151833812) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-[3,4-bis(1-hydroxycyclohexyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,4-bis(1-hydroxycyclohexyl)phenyl]acetic acid
PubChem CID151833812
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name2-[3,4-bis(1-hydroxycyclohexyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C2(O)CCCCC2)c(C2(O)CCCCC2)c1
InChIInChI=1S/C20H28O4/c21-18(22)14-15-7-8-16(19(23)9-3-1-4-10-19)17(13-15)20(24)11-5-2-6-12-20/h7-8,13,23-24H,1-6,9-12,14H2,(H,21,22)
InChIKeySFFPPQVENDTEEZ-UHFFFAOYSA-N
XLogP3.62
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(1-hydroxycyclohexyl)phenyl]acetic acid?
The IUPAC name of 2-[3,4-bis(1-hydroxycyclohexyl)phenyl]acetic acid (CID 151833812) is 2-[3,4-bis(1-hydroxycyclohexyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3,4-bis(1-hydroxycyclohexyl)phenyl]acetic acid?
The canonical SMILES for 2-[3,4-bis(1-hydroxycyclohexyl)phenyl]acetic acid is O=C(O)Cc1ccc(C2(O)CCCCC2)c(C2(O)CCCCC2)c1.
What is the InChIKey of 2-[3,4-bis(1-hydroxycyclohexyl)phenyl]acetic acid?
The InChIKey is SFFPPQVENDTEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c21-18(22)14-15-7-8-16(19(23)9-3-1-4-10-19)17(13-15)20(24)11-5-2-6-12-20/h7-8,13,23-24H,1-6,9-12,14H2,(H,21,22).
What are the key properties of 2-[3,4-bis(1-hydroxycyclohexyl)phenyl]acetic acid?
2-[3,4-bis(1-hydroxycyclohexyl)phenyl]acetic acid has a molecular weight of 332.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(1-hydroxycyclohexyl)phenyl]acetic acid is sourced from PubChem (CID 151833812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).