(E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one

C14H22O — CID 23338052

IUPAC(E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one
SMILESC=C1CCCC(C)(C)C1C(=O)/C=C/CC
InChIInChI=1S/C14H22O/c1-5-6-9-12(15)13-11(2)8-7-10-14(13,3)4/h6,9,13H,2,5,7-8,10H2,1,3-4H3/b9-6+
InChIKeyGJZUBDGNYHGBAY-RMKNXTFCSA-N
MW206.33 g/mol
LogP3.90
Rot. Bonds3

About (E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one

(E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one (PubChem CID 23338052) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one
PubChem CID23338052
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one
SMILESC=C1CCCC(C)(C)C1C(=O)/C=C/CC
InChIInChI=1S/C14H22O/c1-5-6-9-12(15)13-11(2)8-7-10-14(13,3)4/h6,9,13H,2,5,7-8,10H2,1,3-4H3/b9-6+
InChIKeyGJZUBDGNYHGBAY-RMKNXTFCSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
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 (E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one?
The IUPAC name of (E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one (CID 23338052) is (E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one.
What is the SMILES notation for (E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one?
The canonical SMILES for (E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one is C=C1CCCC(C)(C)C1C(=O)/C=C/CC.
What is the InChIKey of (E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one?
The InChIKey is GJZUBDGNYHGBAY-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H22O/c1-5-6-9-12(15)13-11(2)8-7-10-14(13,3)4/h6,9,13H,2,5,7-8,10H2,1,3-4H3/b9-6+.
What are the key properties of (E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one?
(E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one has a molecular weight of 206.33 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one is sourced from PubChem (CID 23338052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).