2-methylidenecycloheptan-1-one

C8H12O — CID 543153

IUPAC2-methylidenecycloheptan-1-one
SMILESC=C1CCCCCC1=O
InChIInChI=1S/C8H12O/c1-7-5-3-2-4-6-8(7)9/h1-6H2
InChIKeyQUXBXCLXGZYNFP-UHFFFAOYSA-N
MW124.18 g/mol
LogP2.08
Rot. Bonds

About 2-methylidenecycloheptan-1-one

2-methylidenecycloheptan-1-one (PubChem CID 543153) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 2-methylidenecycloheptan-1-one.

Molecular Properties

Compound Name2-methylidenecycloheptan-1-one
PubChem CID543153
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name2-methylidenecycloheptan-1-one
SMILESC=C1CCCCCC1=O
InChIInChI=1S/C8H12O/c1-7-5-3-2-4-6-8(7)9/h1-6H2
InChIKeyQUXBXCLXGZYNFP-UHFFFAOYSA-N
XLogP2.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methylidenecycloheptan-1-one?
The IUPAC name of 2-methylidenecycloheptan-1-one (CID 543153) is 2-methylidenecycloheptan-1-one.
What is the SMILES notation for 2-methylidenecycloheptan-1-one?
The canonical SMILES for 2-methylidenecycloheptan-1-one is C=C1CCCCCC1=O.
What is the InChIKey of 2-methylidenecycloheptan-1-one?
The InChIKey is QUXBXCLXGZYNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-7-5-3-2-4-6-8(7)9/h1-6H2.
What are the key properties of 2-methylidenecycloheptan-1-one?
2-methylidenecycloheptan-1-one has a molecular weight of 124.18 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenecycloheptan-1-one is sourced from PubChem (CID 543153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).