3-methoxycarbonyl-6-oxo-3-propan-2-ylcyclohexene-1-carboxylic acid

C12H16O5 — CID 176555297

IUPAC3-methoxycarbonyl-6-oxo-3-propan-2-ylcyclohexene-1-carboxylic acid
SMILESCOC(=O)C1(C(C)C)C=C(C(=O)O)C(=O)CC1
InChIInChI=1S/C12H16O5/c1-7(2)12(11(16)17-3)5-4-9(13)8(6-12)10(14)15/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyVROPINAMQJWOLT-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.18
Rot. Bonds3

About 3-methoxycarbonyl-6-oxo-3-propan-2-ylcyclohexene-1-carboxylic acid

3-methoxycarbonyl-6-oxo-3-propan-2-ylcyclohexene-1-carboxylic acid (PubChem CID 176555297) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 3-methoxycarbonyl-6-oxo-3-propan-2-ylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-6-oxo-3-propan-2-ylcyclohexene-1-carboxylic acid
PubChem CID176555297
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name3-methoxycarbonyl-6-oxo-3-propan-2-ylcyclohexene-1-carboxylic acid
SMILESCOC(=O)C1(C(C)C)C=C(C(=O)O)C(=O)CC1
InChIInChI=1S/C12H16O5/c1-7(2)12(11(16)17-3)5-4-9(13)8(6-12)10(14)15/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyVROPINAMQJWOLT-UHFFFAOYSA-N
XLogP1.18
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-6-oxo-3-propan-2-ylcyclohexene-1-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-6-oxo-3-propan-2-ylcyclohexene-1-carboxylic acid (CID 176555297) is 3-methoxycarbonyl-6-oxo-3-propan-2-ylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-6-oxo-3-propan-2-ylcyclohexene-1-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-6-oxo-3-propan-2-ylcyclohexene-1-carboxylic acid is COC(=O)C1(C(C)C)C=C(C(=O)O)C(=O)CC1.
What is the InChIKey of 3-methoxycarbonyl-6-oxo-3-propan-2-ylcyclohexene-1-carboxylic acid?
The InChIKey is VROPINAMQJWOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-7(2)12(11(16)17-3)5-4-9(13)8(6-12)10(14)15/h6-7H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-methoxycarbonyl-6-oxo-3-propan-2-ylcyclohexene-1-carboxylic acid?
3-methoxycarbonyl-6-oxo-3-propan-2-ylcyclohexene-1-carboxylic acid has a molecular weight of 240.25 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-6-oxo-3-propan-2-ylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 176555297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).