2-acetyloxy-2-cyclohexa-1,3-dien-1-ylacetic acid

C10H12O4 — CID 123452076

IUPAC2-acetyloxy-2-cyclohexa-1,3-dien-1-ylacetic acid
SMILESCC(=O)OC(C(=O)O)C1=CC=CCC1
InChIInChI=1S/C10H12O4/c1-7(11)14-9(10(12)13)8-5-3-2-4-6-8/h2-3,5,9H,4,6H2,1H3,(H,12,13)
InChIKeyQSAWVLFZDPDSCH-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.28
Rot. Bonds3

About 2-acetyloxy-2-cyclohexa-1,3-dien-1-ylacetic acid

2-acetyloxy-2-cyclohexa-1,3-dien-1-ylacetic acid (PubChem CID 123452076) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 2-acetyloxy-2-cyclohexa-1,3-dien-1-ylacetic acid.

Molecular Properties

Compound Name2-acetyloxy-2-cyclohexa-1,3-dien-1-ylacetic acid
PubChem CID123452076
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name2-acetyloxy-2-cyclohexa-1,3-dien-1-ylacetic acid
SMILESCC(=O)OC(C(=O)O)C1=CC=CCC1
InChIInChI=1S/C10H12O4/c1-7(11)14-9(10(12)13)8-5-3-2-4-6-8/h2-3,5,9H,4,6H2,1H3,(H,12,13)
InChIKeyQSAWVLFZDPDSCH-UHFFFAOYSA-N
XLogP1.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3Z)-2-acetyloxy-3-(1-fluoroethenyl)hexa-3,5-dienoic acid
CID 156646685
Methylene butyryl-phenoxyacetic acid
CID 129677075
1-Methyl-1,3,4,9-tetrahydroindeno[1,2-c]pyran-1-carboxylic acid
CID 21495354
7-Methoxy-2,3,4,5-tetrahydro-1-benzofuran-2-carboxylic acid
CID 23055428
2-Hydroxy-2-(6-methylidenecyclohexa-1,3-dien-1-yl)acetic acid
CID 53672291
2-Cyclohexa-1,3-dien-1-yl-2-hydroxyacetic acid
CID 54541683
2-[5,6-Di(ethylidene)cyclohexa-1,3-dien-1-yl]-2-hydroxyacetic acid
CID 57158187
2,3,4,6-Tetrahydrochromen-6-ide-2-carboxylic acid;yttrium
CID 59118127
1,3,3a,4-Tetrahydro-2-benzofuran-1-carboxylic acid
CID 66628500
2-(Cyclohexa-1,3-dien-1-ylmethoxy)-3,3-dimethylbutanoic acid
CID 67753131
1-Pentoxycyclohexa-2,4-diene-1-carboxylic acid
CID 67810527
4-Hydroxy-1-octan-2-yloxycyclohexa-2,4-diene-1-carboxylic acid
CID 67829904

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-2-cyclohexa-1,3-dien-1-ylacetic acid?
The IUPAC name of 2-acetyloxy-2-cyclohexa-1,3-dien-1-ylacetic acid (CID 123452076) is 2-acetyloxy-2-cyclohexa-1,3-dien-1-ylacetic acid.
What is the SMILES notation for 2-acetyloxy-2-cyclohexa-1,3-dien-1-ylacetic acid?
The canonical SMILES for 2-acetyloxy-2-cyclohexa-1,3-dien-1-ylacetic acid is CC(=O)OC(C(=O)O)C1=CC=CCC1.
What is the InChIKey of 2-acetyloxy-2-cyclohexa-1,3-dien-1-ylacetic acid?
The InChIKey is QSAWVLFZDPDSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-7(11)14-9(10(12)13)8-5-3-2-4-6-8/h2-3,5,9H,4,6H2,1H3,(H,12,13).
What are the key properties of 2-acetyloxy-2-cyclohexa-1,3-dien-1-ylacetic acid?
2-acetyloxy-2-cyclohexa-1,3-dien-1-ylacetic acid has a molecular weight of 196.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-2-cyclohexa-1,3-dien-1-ylacetic acid is sourced from PubChem (CID 123452076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).