2-cyclohexa-1,3-dien-1-yl-2-hydroxybutanoic acid

C10H14O3 — CID 163572370

IUPAC2-cyclohexa-1,3-dien-1-yl-2-hydroxybutanoic acid
SMILESCCC(O)(C(=O)O)C1=CC=CCC1
InChIInChI=1S/C10H14O3/c1-2-10(13,9(11)12)8-6-4-3-5-7-8/h3-4,6,13H,2,5,7H2,1H3,(H,11,12)
InChIKeyGAMSBDDEBSFXMP-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.49
Rot. Bonds3

About 2-cyclohexa-1,3-dien-1-yl-2-hydroxybutanoic acid

2-cyclohexa-1,3-dien-1-yl-2-hydroxybutanoic acid (PubChem CID 163572370) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-2-hydroxybutanoic acid.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-2-hydroxybutanoic acid
PubChem CID163572370
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-cyclohexa-1,3-dien-1-yl-2-hydroxybutanoic acid
SMILESCCC(O)(C(=O)O)C1=CC=CCC1
InChIInChI=1S/C10H14O3/c1-2-10(13,9(11)12)8-6-4-3-5-7-8/h3-4,6,13H,2,5,7H2,1H3,(H,11,12)
InChIKeyGAMSBDDEBSFXMP-UHFFFAOYSA-N
XLogP1.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-2-hydroxybutanoic acid?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-2-hydroxybutanoic acid (CID 163572370) is 2-cyclohexa-1,3-dien-1-yl-2-hydroxybutanoic acid.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-2-hydroxybutanoic acid?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-2-hydroxybutanoic acid is CCC(O)(C(=O)O)C1=CC=CCC1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-2-hydroxybutanoic acid?
The InChIKey is GAMSBDDEBSFXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-2-10(13,9(11)12)8-6-4-3-5-7-8/h3-4,6,13H,2,5,7H2,1H3,(H,11,12).
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-2-hydroxybutanoic acid?
2-cyclohexa-1,3-dien-1-yl-2-hydroxybutanoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-2-hydroxybutanoic acid is sourced from PubChem (CID 163572370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).