(1S)-3-methyl-7-oxocyclohept-3-ene-1-carboxylic acid

C9H12O3 — CID 129409645

IUPAC(1S)-3-methyl-7-oxocyclohept-3-ene-1-carboxylic acid
SMILESCC1=CCCC(=O)[C@@H](C(=O)O)C1
InChIInChI=1S/C9H12O3/c1-6-3-2-4-8(10)7(5-6)9(11)12/h3,7H,2,4-5H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyJTHHCRJUBQHBOA-ZETCQYMHSA-N
MW168.19 g/mol
LogP1.39
Rot. Bonds1

About (1S)-3-methyl-7-oxocyclohept-3-ene-1-carboxylic acid

(1S)-3-methyl-7-oxocyclohept-3-ene-1-carboxylic acid (PubChem CID 129409645) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1S)-3-methyl-7-oxocyclohept-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-3-methyl-7-oxocyclohept-3-ene-1-carboxylic acid
PubChem CID129409645
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1S)-3-methyl-7-oxocyclohept-3-ene-1-carboxylic acid
SMILESCC1=CCCC(=O)[C@@H](C(=O)O)C1
InChIInChI=1S/C9H12O3/c1-6-3-2-4-8(10)7(5-6)9(11)12/h3,7H,2,4-5H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyJTHHCRJUBQHBOA-ZETCQYMHSA-N
XLogP1.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-7-oxocyclohept-3-ene-1-carboxylic acid?
The IUPAC name of (1S)-3-methyl-7-oxocyclohept-3-ene-1-carboxylic acid (CID 129409645) is (1S)-3-methyl-7-oxocyclohept-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S)-3-methyl-7-oxocyclohept-3-ene-1-carboxylic acid?
The canonical SMILES for (1S)-3-methyl-7-oxocyclohept-3-ene-1-carboxylic acid is CC1=CCCC(=O)[C@@H](C(=O)O)C1.
What is the InChIKey of (1S)-3-methyl-7-oxocyclohept-3-ene-1-carboxylic acid?
The InChIKey is JTHHCRJUBQHBOA-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-3-2-4-8(10)7(5-6)9(11)12/h3,7H,2,4-5H2,1H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (1S)-3-methyl-7-oxocyclohept-3-ene-1-carboxylic acid?
(1S)-3-methyl-7-oxocyclohept-3-ene-1-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-7-oxocyclohept-3-ene-1-carboxylic acid is sourced from PubChem (CID 129409645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).