(5E)-2-methyl-3-propan-2-ylhepta-2,5-dien-4-one

C11H18O — CID 6365734

IUPAC(5E)-2-methyl-3-propan-2-ylhepta-2,5-dien-4-one
SMILESC/C=C/C(=O)C(=C(C)C)C(C)C
InChIInChI=1S/C11H18O/c1-6-7-10(12)11(8(2)3)9(4)5/h6-8H,1-5H3/b7-6+
InChIKeyOBKOUVQSHQKPBW-VOTSOKGWSA-N
MW166.26 g/mol
LogP3.12
Rot. Bonds3

About (5E)-2-methyl-3-propan-2-ylhepta-2,5-dien-4-one

(5E)-2-methyl-3-propan-2-ylhepta-2,5-dien-4-one (PubChem CID 6365734) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (5E)-2-methyl-3-propan-2-ylhepta-2,5-dien-4-one.

Molecular Properties

Compound Name(5E)-2-methyl-3-propan-2-ylhepta-2,5-dien-4-one
PubChem CID6365734
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(5E)-2-methyl-3-propan-2-ylhepta-2,5-dien-4-one
SMILESC/C=C/C(=O)C(=C(C)C)C(C)C
InChIInChI=1S/C11H18O/c1-6-7-10(12)11(8(2)3)9(4)5/h6-8H,1-5H3/b7-6+
InChIKeyOBKOUVQSHQKPBW-VOTSOKGWSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.12
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 (5E)-2-methyl-3-propan-2-ylhepta-2,5-dien-4-one?
The IUPAC name of (5E)-2-methyl-3-propan-2-ylhepta-2,5-dien-4-one (CID 6365734) is (5E)-2-methyl-3-propan-2-ylhepta-2,5-dien-4-one.
What is the SMILES notation for (5E)-2-methyl-3-propan-2-ylhepta-2,5-dien-4-one?
The canonical SMILES for (5E)-2-methyl-3-propan-2-ylhepta-2,5-dien-4-one is C/C=C/C(=O)C(=C(C)C)C(C)C.
What is the InChIKey of (5E)-2-methyl-3-propan-2-ylhepta-2,5-dien-4-one?
The InChIKey is OBKOUVQSHQKPBW-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H18O/c1-6-7-10(12)11(8(2)3)9(4)5/h6-8H,1-5H3/b7-6+.
What are the key properties of (5E)-2-methyl-3-propan-2-ylhepta-2,5-dien-4-one?
(5E)-2-methyl-3-propan-2-ylhepta-2,5-dien-4-one has a molecular weight of 166.26 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-methyl-3-propan-2-ylhepta-2,5-dien-4-one is sourced from PubChem (CID 6365734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).