(5E)-2,3,3-trimethylhepta-1,5-dien-4-one

C10H16O — CID 138560193

IUPAC(5E)-2,3,3-trimethylhepta-1,5-dien-4-one
SMILESC=C(C)C(C)(C)C(=O)/C=C/C
InChIInChI=1S/C10H16O/c1-6-7-9(11)10(4,5)8(2)3/h6-7H,2H2,1,3-5H3/b7-6+
InChIKeyOSIYZAKCSBXYNG-VOTSOKGWSA-N
MW152.24 g/mol
LogP2.73
Rot. Bonds3

About (5E)-2,3,3-trimethylhepta-1,5-dien-4-one

(5E)-2,3,3-trimethylhepta-1,5-dien-4-one (PubChem CID 138560193) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (5E)-2,3,3-trimethylhepta-1,5-dien-4-one.

Molecular Properties

Compound Name(5E)-2,3,3-trimethylhepta-1,5-dien-4-one
PubChem CID138560193
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(5E)-2,3,3-trimethylhepta-1,5-dien-4-one
SMILESC=C(C)C(C)(C)C(=O)/C=C/C
InChIInChI=1S/C10H16O/c1-6-7-9(11)10(4,5)8(2)3/h6-7H,2H2,1,3-5H3/b7-6+
InChIKeyOSIYZAKCSBXYNG-VOTSOKGWSA-N
XLogP2.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.73
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 (5E)-2,3,3-trimethylhepta-1,5-dien-4-one?
The IUPAC name of (5E)-2,3,3-trimethylhepta-1,5-dien-4-one (CID 138560193) is (5E)-2,3,3-trimethylhepta-1,5-dien-4-one.
What is the SMILES notation for (5E)-2,3,3-trimethylhepta-1,5-dien-4-one?
The canonical SMILES for (5E)-2,3,3-trimethylhepta-1,5-dien-4-one is C=C(C)C(C)(C)C(=O)/C=C/C.
What is the InChIKey of (5E)-2,3,3-trimethylhepta-1,5-dien-4-one?
The InChIKey is OSIYZAKCSBXYNG-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H16O/c1-6-7-9(11)10(4,5)8(2)3/h6-7H,2H2,1,3-5H3/b7-6+.
What are the key properties of (5E)-2,3,3-trimethylhepta-1,5-dien-4-one?
(5E)-2,3,3-trimethylhepta-1,5-dien-4-one has a molecular weight of 152.24 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2,3,3-trimethylhepta-1,5-dien-4-one is sourced from PubChem (CID 138560193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).