3-(4-methylidenecyclohexa-1,5-dien-1-yl)propanoic acid

C10H12O2 — CID 91592718

IUPAC3-(4-methylidenecyclohexa-1,5-dien-1-yl)propanoic acid
SMILESC=C1C=CC(CCC(=O)O)=CC1
InChIInChI=1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2,4-5H,1,3,6-7H2,(H,11,12)
InChIKeyCJJSPNIVFIEPBI-UHFFFAOYSA-N
MW164.20 g/mol
LogP2.29
Rot. Bonds3

About 3-(4-methylidenecyclohexa-1,5-dien-1-yl)propanoic acid

3-(4-methylidenecyclohexa-1,5-dien-1-yl)propanoic acid (PubChem CID 91592718) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 3-(4-methylidenecyclohexa-1,5-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-methylidenecyclohexa-1,5-dien-1-yl)propanoic acid
PubChem CID91592718
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name3-(4-methylidenecyclohexa-1,5-dien-1-yl)propanoic acid
SMILESC=C1C=CC(CCC(=O)O)=CC1
InChIInChI=1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2,4-5H,1,3,6-7H2,(H,11,12)
InChIKeyCJJSPNIVFIEPBI-UHFFFAOYSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylidenecyclohexa-1,5-dien-1-yl)propanoic acid?
The IUPAC name of 3-(4-methylidenecyclohexa-1,5-dien-1-yl)propanoic acid (CID 91592718) is 3-(4-methylidenecyclohexa-1,5-dien-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-methylidenecyclohexa-1,5-dien-1-yl)propanoic acid?
The canonical SMILES for 3-(4-methylidenecyclohexa-1,5-dien-1-yl)propanoic acid is C=C1C=CC(CCC(=O)O)=CC1.
What is the InChIKey of 3-(4-methylidenecyclohexa-1,5-dien-1-yl)propanoic acid?
The InChIKey is CJJSPNIVFIEPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2,4-5H,1,3,6-7H2,(H,11,12).
What are the key properties of 3-(4-methylidenecyclohexa-1,5-dien-1-yl)propanoic acid?
3-(4-methylidenecyclohexa-1,5-dien-1-yl)propanoic acid has a molecular weight of 164.20 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylidenecyclohexa-1,5-dien-1-yl)propanoic acid is sourced from PubChem (CID 91592718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).