3-methyl-6-oxo-3-(3-phenylprop-2-ynoxycarbonyl)cyclohexene-1-carboxylic acid

C18H16O5 — CID 176555381

IUPAC3-methyl-6-oxo-3-(3-phenylprop-2-ynoxycarbonyl)cyclohexene-1-carboxylic acid
SMILESCC1(C(=O)OCC#Cc2ccccc2)C=C(C(=O)O)C(=O)CC1
InChIInChI=1S/C18H16O5/c1-18(10-9-15(19)14(12-18)16(20)21)17(22)23-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,12H,9-11H2,1H3,(H,20,21)
InChIKeyMOESWMQRWVFVAO-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.96
Rot. Bonds3

About 3-methyl-6-oxo-3-(3-phenylprop-2-ynoxycarbonyl)cyclohexene-1-carboxylic acid

3-methyl-6-oxo-3-(3-phenylprop-2-ynoxycarbonyl)cyclohexene-1-carboxylic acid (PubChem CID 176555381) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 3-methyl-6-oxo-3-(3-phenylprop-2-ynoxycarbonyl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-oxo-3-(3-phenylprop-2-ynoxycarbonyl)cyclohexene-1-carboxylic acid
PubChem CID176555381
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name3-methyl-6-oxo-3-(3-phenylprop-2-ynoxycarbonyl)cyclohexene-1-carboxylic acid
SMILESCC1(C(=O)OCC#Cc2ccccc2)C=C(C(=O)O)C(=O)CC1
InChIInChI=1S/C18H16O5/c1-18(10-9-15(19)14(12-18)16(20)21)17(22)23-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,12H,9-11H2,1H3,(H,20,21)
InChIKeyMOESWMQRWVFVAO-UHFFFAOYSA-N
XLogP1.96
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-oxo-3-(3-phenylprop-2-ynoxycarbonyl)cyclohexene-1-carboxylic acid?
The IUPAC name of 3-methyl-6-oxo-3-(3-phenylprop-2-ynoxycarbonyl)cyclohexene-1-carboxylic acid (CID 176555381) is 3-methyl-6-oxo-3-(3-phenylprop-2-ynoxycarbonyl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for 3-methyl-6-oxo-3-(3-phenylprop-2-ynoxycarbonyl)cyclohexene-1-carboxylic acid?
The canonical SMILES for 3-methyl-6-oxo-3-(3-phenylprop-2-ynoxycarbonyl)cyclohexene-1-carboxylic acid is CC1(C(=O)OCC#Cc2ccccc2)C=C(C(=O)O)C(=O)CC1.
What is the InChIKey of 3-methyl-6-oxo-3-(3-phenylprop-2-ynoxycarbonyl)cyclohexene-1-carboxylic acid?
The InChIKey is MOESWMQRWVFVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-18(10-9-15(19)14(12-18)16(20)21)17(22)23-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,12H,9-11H2,1H3,(H,20,21).
What are the key properties of 3-methyl-6-oxo-3-(3-phenylprop-2-ynoxycarbonyl)cyclohexene-1-carboxylic acid?
3-methyl-6-oxo-3-(3-phenylprop-2-ynoxycarbonyl)cyclohexene-1-carboxylic acid has a molecular weight of 312.32 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-oxo-3-(3-phenylprop-2-ynoxycarbonyl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 176555381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).