1-methylcyclohexene;prop-2-enoic acid

C10H16O2 — CID 144949869

IUPAC1-methylcyclohexene;prop-2-enoic acid
SMILESC=CC(=O)O.CC1=CCCCC1
InChIInChI=1S/C7H12.C3H4O2/c1-7-5-3-2-4-6-7;1-2-3(4)5/h5H,2-4,6H2,1H3;2H,1H2,(H,4,5)
InChIKeyHVHOLLWAPJOGIS-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.76
Rot. Bonds1

About 1-methylcyclohexene;prop-2-enoic acid

1-methylcyclohexene;prop-2-enoic acid (PubChem CID 144949869) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-methylcyclohexene;prop-2-enoic acid.

Molecular Properties

Compound Name1-methylcyclohexene;prop-2-enoic acid
PubChem CID144949869
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-methylcyclohexene;prop-2-enoic acid
SMILESC=CC(=O)O.CC1=CCCCC1
InChIInChI=1S/C7H12.C3H4O2/c1-7-5-3-2-4-6-7;1-2-3(4)5/h5H,2-4,6H2,1H3;2H,1H2,(H,4,5)
InChIKeyHVHOLLWAPJOGIS-UHFFFAOYSA-N
XLogP2.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexene;prop-2-enoic acid?
The IUPAC name of 1-methylcyclohexene;prop-2-enoic acid (CID 144949869) is 1-methylcyclohexene;prop-2-enoic acid.
What is the SMILES notation for 1-methylcyclohexene;prop-2-enoic acid?
The canonical SMILES for 1-methylcyclohexene;prop-2-enoic acid is C=CC(=O)O.CC1=CCCCC1.
What is the InChIKey of 1-methylcyclohexene;prop-2-enoic acid?
The InChIKey is HVHOLLWAPJOGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12.C3H4O2/c1-7-5-3-2-4-6-7;1-2-3(4)5/h5H,2-4,6H2,1H3;2H,1H2,(H,4,5).
What are the key properties of 1-methylcyclohexene;prop-2-enoic acid?
1-methylcyclohexene;prop-2-enoic acid has a molecular weight of 168.24 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexene;prop-2-enoic acid is sourced from PubChem (CID 144949869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).