ethane;2-methylidenecyclohexan-1-one

C9H16O — CID 142061505

IUPACethane;2-methylidenecyclohexan-1-one
SMILESC=C1CCCCC1=O.CC
InChIInChI=1S/C7H10O.C2H6/c1-6-4-2-3-5-7(6)8;1-2/h1-5H2;1-2H3
InChIKeyPZIZDMGISNJNEL-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.71
Rot. Bonds

About ethane;2-methylidenecyclohexan-1-one

ethane;2-methylidenecyclohexan-1-one (PubChem CID 142061505) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is ethane;2-methylidenecyclohexan-1-one.

Molecular Properties

Compound Nameethane;2-methylidenecyclohexan-1-one
PubChem CID142061505
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Nameethane;2-methylidenecyclohexan-1-one
SMILESC=C1CCCCC1=O.CC
InChIInChI=1S/C7H10O.C2H6/c1-6-4-2-3-5-7(6)8;1-2/h1-5H2;1-2H3
InChIKeyPZIZDMGISNJNEL-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.71
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 ethane;2-methylidenecyclohexan-1-one?
The IUPAC name of ethane;2-methylidenecyclohexan-1-one (CID 142061505) is ethane;2-methylidenecyclohexan-1-one.
What is the SMILES notation for ethane;2-methylidenecyclohexan-1-one?
The canonical SMILES for ethane;2-methylidenecyclohexan-1-one is C=C1CCCCC1=O.CC.
What is the InChIKey of ethane;2-methylidenecyclohexan-1-one?
The InChIKey is PZIZDMGISNJNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O.C2H6/c1-6-4-2-3-5-7(6)8;1-2/h1-5H2;1-2H3.
What are the key properties of ethane;2-methylidenecyclohexan-1-one?
ethane;2-methylidenecyclohexan-1-one has a molecular weight of 140.23 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylidenecyclohexan-1-one is sourced from PubChem (CID 142061505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).