2-methyl-3-(3-oxocyclohexyl)prop-2-enoic acid

C10H14O3 — CID 54062916

IUPAC2-methyl-3-(3-oxocyclohexyl)prop-2-enoic acid
SMILESCC(=CC1CCCC(=O)C1)C(=O)O
InChIInChI=1S/C10H14O3/c1-7(10(12)13)5-8-3-2-4-9(11)6-8/h5,8H,2-4,6H2,1H3,(H,12,13)
InChIKeyMAZKIRZJMROTPR-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.78
Rot. Bonds2

About 2-methyl-3-(3-oxocyclohexyl)prop-2-enoic acid

2-methyl-3-(3-oxocyclohexyl)prop-2-enoic acid (PubChem CID 54062916) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-methyl-3-(3-oxocyclohexyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-oxocyclohexyl)prop-2-enoic acid
PubChem CID54062916
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-methyl-3-(3-oxocyclohexyl)prop-2-enoic acid
SMILESCC(=CC1CCCC(=O)C1)C(=O)O
InChIInChI=1S/C10H14O3/c1-7(10(12)13)5-8-3-2-4-9(11)6-8/h5,8H,2-4,6H2,1H3,(H,12,13)
InChIKeyMAZKIRZJMROTPR-UHFFFAOYSA-N
XLogP1.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-oxocyclohexyl)prop-2-enoic acid?
The IUPAC name of 2-methyl-3-(3-oxocyclohexyl)prop-2-enoic acid (CID 54062916) is 2-methyl-3-(3-oxocyclohexyl)prop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-(3-oxocyclohexyl)prop-2-enoic acid?
The canonical SMILES for 2-methyl-3-(3-oxocyclohexyl)prop-2-enoic acid is CC(=CC1CCCC(=O)C1)C(=O)O.
What is the InChIKey of 2-methyl-3-(3-oxocyclohexyl)prop-2-enoic acid?
The InChIKey is MAZKIRZJMROTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(10(12)13)5-8-3-2-4-9(11)6-8/h5,8H,2-4,6H2,1H3,(H,12,13).
What are the key properties of 2-methyl-3-(3-oxocyclohexyl)prop-2-enoic acid?
2-methyl-3-(3-oxocyclohexyl)prop-2-enoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-oxocyclohexyl)prop-2-enoic acid is sourced from PubChem (CID 54062916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).