2-(5-methoxycyclohexa-2,4-dien-1-yl)acetic acid

C9H12O3 — CID 89149868

IUPAC2-(5-methoxycyclohexa-2,4-dien-1-yl)acetic acid
SMILESCOC1=CC=CC(CC(=O)O)C1
InChIInChI=1S/C9H12O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-4,7H,5-6H2,1H3,(H,10,11)
InChIKeyOLQFBWVIKZMXQR-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.57
Rot. Bonds3

About 2-(5-methoxycyclohexa-2,4-dien-1-yl)acetic acid

2-(5-methoxycyclohexa-2,4-dien-1-yl)acetic acid (PubChem CID 89149868) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-(5-methoxycyclohexa-2,4-dien-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methoxycyclohexa-2,4-dien-1-yl)acetic acid
PubChem CID89149868
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-(5-methoxycyclohexa-2,4-dien-1-yl)acetic acid
SMILESCOC1=CC=CC(CC(=O)O)C1
InChIInChI=1S/C9H12O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-4,7H,5-6H2,1H3,(H,10,11)
InChIKeyOLQFBWVIKZMXQR-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxycyclohexa-2,4-dien-1-yl)acetic acid?
The IUPAC name of 2-(5-methoxycyclohexa-2,4-dien-1-yl)acetic acid (CID 89149868) is 2-(5-methoxycyclohexa-2,4-dien-1-yl)acetic acid.
What is the SMILES notation for 2-(5-methoxycyclohexa-2,4-dien-1-yl)acetic acid?
The canonical SMILES for 2-(5-methoxycyclohexa-2,4-dien-1-yl)acetic acid is COC1=CC=CC(CC(=O)O)C1.
What is the InChIKey of 2-(5-methoxycyclohexa-2,4-dien-1-yl)acetic acid?
The InChIKey is OLQFBWVIKZMXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-4,7H,5-6H2,1H3,(H,10,11).
What are the key properties of 2-(5-methoxycyclohexa-2,4-dien-1-yl)acetic acid?
2-(5-methoxycyclohexa-2,4-dien-1-yl)acetic acid has a molecular weight of 168.19 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxycyclohexa-2,4-dien-1-yl)acetic acid is sourced from PubChem (CID 89149868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).