2-cyclohexa-1,5-dien-1-yloxypropanoic acid

C9H12O3 — CID 19091998

IUPAC2-cyclohexa-1,5-dien-1-yloxypropanoic acid
SMILESCC(OC1=CCCC=C1)C(=O)O
InChIInChI=1S/C9H12O3/c1-7(9(10)11)12-8-5-3-2-4-6-8/h3,5-7H,2,4H2,1H3,(H,10,11)
InChIKeyRHPWBMNJWWYCSU-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.71
Rot. Bonds3

About 2-cyclohexa-1,5-dien-1-yloxypropanoic acid

2-cyclohexa-1,5-dien-1-yloxypropanoic acid (PubChem CID 19091998) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yloxypropanoic acid.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yloxypropanoic acid
PubChem CID19091998
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-cyclohexa-1,5-dien-1-yloxypropanoic acid
SMILESCC(OC1=CCCC=C1)C(=O)O
InChIInChI=1S/C9H12O3/c1-7(9(10)11)12-8-5-3-2-4-6-8/h3,5-7H,2,4H2,1H3,(H,10,11)
InChIKeyRHPWBMNJWWYCSU-UHFFFAOYSA-N
XLogP1.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yloxypropanoic acid?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yloxypropanoic acid (CID 19091998) is 2-cyclohexa-1,5-dien-1-yloxypropanoic acid.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yloxypropanoic acid?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yloxypropanoic acid is CC(OC1=CCCC=C1)C(=O)O.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yloxypropanoic acid?
The InChIKey is RHPWBMNJWWYCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-7(9(10)11)12-8-5-3-2-4-6-8/h3,5-7H,2,4H2,1H3,(H,10,11).
What are the key properties of 2-cyclohexa-1,5-dien-1-yloxypropanoic acid?
2-cyclohexa-1,5-dien-1-yloxypropanoic acid has a molecular weight of 168.19 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yloxypropanoic acid is sourced from PubChem (CID 19091998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).