[(1R)-4-methylcyclohex-3-en-1-yl] 2-oxoacetate

C9H12O3 — CID 130742272

IUPAC[(1R)-4-methylcyclohex-3-en-1-yl] 2-oxoacetate
SMILESCC1=CC[C@H](OC(=O)C=O)CC1
InChIInChI=1S/C9H12O3/c1-7-2-4-8(5-3-7)12-9(11)6-10/h2,6,8H,3-5H2,1H3/t8-/m0/s1
InChIKeyOPCOQHFUDXTFDY-QMMMGPOBSA-N
MW168.19 g/mol
LogP1.23
Rot. Bonds2

About [(1R)-4-methylcyclohex-3-en-1-yl] 2-oxoacetate

[(1R)-4-methylcyclohex-3-en-1-yl] 2-oxoacetate (PubChem CID 130742272) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is [(1R)-4-methylcyclohex-3-en-1-yl] 2-oxoacetate.

Molecular Properties

Compound Name[(1R)-4-methylcyclohex-3-en-1-yl] 2-oxoacetate
PubChem CID130742272
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name[(1R)-4-methylcyclohex-3-en-1-yl] 2-oxoacetate
SMILESCC1=CC[C@H](OC(=O)C=O)CC1
InChIInChI=1S/C9H12O3/c1-7-2-4-8(5-3-7)12-9(11)6-10/h2,6,8H,3-5H2,1H3/t8-/m0/s1
InChIKeyOPCOQHFUDXTFDY-QMMMGPOBSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-4-methylcyclohex-3-en-1-yl] 2-oxoacetate?
The IUPAC name of [(1R)-4-methylcyclohex-3-en-1-yl] 2-oxoacetate (CID 130742272) is [(1R)-4-methylcyclohex-3-en-1-yl] 2-oxoacetate.
What is the SMILES notation for [(1R)-4-methylcyclohex-3-en-1-yl] 2-oxoacetate?
The canonical SMILES for [(1R)-4-methylcyclohex-3-en-1-yl] 2-oxoacetate is CC1=CC[C@H](OC(=O)C=O)CC1.
What is the InChIKey of [(1R)-4-methylcyclohex-3-en-1-yl] 2-oxoacetate?
The InChIKey is OPCOQHFUDXTFDY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12O3/c1-7-2-4-8(5-3-7)12-9(11)6-10/h2,6,8H,3-5H2,1H3/t8-/m0/s1.
What are the key properties of [(1R)-4-methylcyclohex-3-en-1-yl] 2-oxoacetate?
[(1R)-4-methylcyclohex-3-en-1-yl] 2-oxoacetate has a molecular weight of 168.19 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-methylcyclohex-3-en-1-yl] 2-oxoacetate is sourced from PubChem (CID 130742272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).