3-ethyl-7-methylocta-3,7-dien-2-one

C11H18O — CID 54536933

IUPAC3-ethyl-7-methylocta-3,7-dien-2-one
SMILESC=C(C)CCC=C(CC)C(C)=O
InChIInChI=1S/C11H18O/c1-5-11(10(4)12)8-6-7-9(2)3/h8H,2,5-7H2,1,3-4H3
InChIKeyZALHDTFXGHHBRB-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.27
Rot. Bonds5

About 3-ethyl-7-methylocta-3,7-dien-2-one

3-ethyl-7-methylocta-3,7-dien-2-one (PubChem CID 54536933) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 3-ethyl-7-methylocta-3,7-dien-2-one.

Molecular Properties

Compound Name3-ethyl-7-methylocta-3,7-dien-2-one
PubChem CID54536933
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name3-ethyl-7-methylocta-3,7-dien-2-one
SMILESC=C(C)CCC=C(CC)C(C)=O
InChIInChI=1S/C11H18O/c1-5-11(10(4)12)8-6-7-9(2)3/h8H,2,5-7H2,1,3-4H3
InChIKeyZALHDTFXGHHBRB-UHFFFAOYSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.27
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'}

Analyze 3-ethyl-7-methylocta-3,7-dien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,5E)-3-ethyl-5,9-dimethyldeca-2,5,9-trien-4-one
CID 10878320
(4E)-4,8-dimethylnona-4,8-dien-3-one
CID 20501743
2,6-dimethylocta-1,5-diene
CID 54025904
3-propylhept-3-en-2-one
CID 537652
3-ethylpent-3-en-2-one
CID 54009630
(5E)-2,2,5,9-tetramethyl-3-methylidenedeca-5,9-dien-4-one
CID 100994189
(5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraene
CID 11758910
(5E)-2,6,7,7-tetramethylocta-1,5-diene
CID 144537468
6-ethyldec-6-ene-2,5-dione
CID 57181280
10-methylundeca-6,10-dienoic acid
CID 163214310
N-[(2Z)-6-methylhepta-2,6-dien-2-yl]propan-2-imine
CID 134365006
(2E)-2-ethyl-7-methylocta-2,6-dienoic acid
CID 88643510

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-methylocta-3,7-dien-2-one?
The IUPAC name of 3-ethyl-7-methylocta-3,7-dien-2-one (CID 54536933) is 3-ethyl-7-methylocta-3,7-dien-2-one.
What is the SMILES notation for 3-ethyl-7-methylocta-3,7-dien-2-one?
The canonical SMILES for 3-ethyl-7-methylocta-3,7-dien-2-one is C=C(C)CCC=C(CC)C(C)=O.
What is the InChIKey of 3-ethyl-7-methylocta-3,7-dien-2-one?
The InChIKey is ZALHDTFXGHHBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-5-11(10(4)12)8-6-7-9(2)3/h8H,2,5-7H2,1,3-4H3.
What are the key properties of 3-ethyl-7-methylocta-3,7-dien-2-one?
3-ethyl-7-methylocta-3,7-dien-2-one has a molecular weight of 166.26 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-methylocta-3,7-dien-2-one is sourced from PubChem (CID 54536933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).