1-(4-methylcyclohex-3-en-1-yl)propane-1,2-dione

C10H14O2 — CID 130027299

IUPAC1-(4-methylcyclohex-3-en-1-yl)propane-1,2-dione
SMILESCC(=O)C(=O)C1CC=C(C)CC1
InChIInChI=1S/C10H14O2/c1-7-3-5-9(6-4-7)10(12)8(2)11/h3,9H,4-6H2,1-2H3
InChIKeyBOBOEZNAHSNBRQ-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.89
Rot. Bonds2

About 1-(4-methylcyclohex-3-en-1-yl)propane-1,2-dione

1-(4-methylcyclohex-3-en-1-yl)propane-1,2-dione (PubChem CID 130027299) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(4-methylcyclohex-3-en-1-yl)propane-1,2-dione.

Molecular Properties

Compound Name1-(4-methylcyclohex-3-en-1-yl)propane-1,2-dione
PubChem CID130027299
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-(4-methylcyclohex-3-en-1-yl)propane-1,2-dione
SMILESCC(=O)C(=O)C1CC=C(C)CC1
InChIInChI=1S/C10H14O2/c1-7-3-5-9(6-4-7)10(12)8(2)11/h3,9H,4-6H2,1-2H3
InChIKeyBOBOEZNAHSNBRQ-UHFFFAOYSA-N
XLogP1.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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 1-(4-methylcyclohex-3-en-1-yl)propane-1,2-dione?
The IUPAC name of 1-(4-methylcyclohex-3-en-1-yl)propane-1,2-dione (CID 130027299) is 1-(4-methylcyclohex-3-en-1-yl)propane-1,2-dione.
What is the SMILES notation for 1-(4-methylcyclohex-3-en-1-yl)propane-1,2-dione?
The canonical SMILES for 1-(4-methylcyclohex-3-en-1-yl)propane-1,2-dione is CC(=O)C(=O)C1CC=C(C)CC1.
What is the InChIKey of 1-(4-methylcyclohex-3-en-1-yl)propane-1,2-dione?
The InChIKey is BOBOEZNAHSNBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-3-5-9(6-4-7)10(12)8(2)11/h3,9H,4-6H2,1-2H3.
What are the key properties of 1-(4-methylcyclohex-3-en-1-yl)propane-1,2-dione?
1-(4-methylcyclohex-3-en-1-yl)propane-1,2-dione has a molecular weight of 166.22 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohex-3-en-1-yl)propane-1,2-dione is sourced from PubChem (CID 130027299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).