(4E)-3,3-dimethylhepta-4,6-dien-2-one

C9H13O+ — CID 159409963

IUPAC(4E)-3,3-dimethylhepta-4,6-dien-2-one
SMILES[H]/[C+]=C/C=C/C(C)(C)C(C)=O
InChIInChI=1S/C9H13O/c1-5-6-7-9(3,4)8(2)10/h1,5-7H,2-4H3/q+1/b7-6+
InChIKeyJDMRUWZMZMGSRN-VOTSOKGWSA-N
MW137.20 g/mol
LogP2.15
Rot. Bonds3

About (4E)-3,3-dimethylhepta-4,6-dien-2-one

(4E)-3,3-dimethylhepta-4,6-dien-2-one (PubChem CID 159409963) has the molecular formula C9H13O+ and a molecular weight of 137.20 g/mol. Its IUPAC name is (4E)-3,3-dimethylhepta-4,6-dien-2-one.

Molecular Properties

Compound Name(4E)-3,3-dimethylhepta-4,6-dien-2-one
PubChem CID159409963
Molecular FormulaC9H13O+
Molecular Weight137.20 g/mol
Exact Mass137.10
IUPAC Name(4E)-3,3-dimethylhepta-4,6-dien-2-one
SMILES[H]/[C+]=C/C=C/C(C)(C)C(C)=O
InChIInChI=1S/C9H13O/c1-5-6-7-9(3,4)8(2)10/h1,5-7H,2-4H3/q+1/b7-6+
InChIKeyJDMRUWZMZMGSRN-VOTSOKGWSA-N
XLogP2.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.20
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-3,3-dimethylhepta-4,6-dien-2-one?
The IUPAC name of (4E)-3,3-dimethylhepta-4,6-dien-2-one (CID 159409963) is (4E)-3,3-dimethylhepta-4,6-dien-2-one.
What is the SMILES notation for (4E)-3,3-dimethylhepta-4,6-dien-2-one?
The canonical SMILES for (4E)-3,3-dimethylhepta-4,6-dien-2-one is [H]/[C+]=C/C=C/C(C)(C)C(C)=O.
What is the InChIKey of (4E)-3,3-dimethylhepta-4,6-dien-2-one?
The InChIKey is JDMRUWZMZMGSRN-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H13O/c1-5-6-7-9(3,4)8(2)10/h1,5-7H,2-4H3/q+1/b7-6+.
What are the key properties of (4E)-3,3-dimethylhepta-4,6-dien-2-one?
(4E)-3,3-dimethylhepta-4,6-dien-2-one has a molecular weight of 137.20 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3,3-dimethylhepta-4,6-dien-2-one is sourced from PubChem (CID 159409963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).