(4E,6E)-2,2,4,6,8-pentamethyldodeca-4,6-dien-3-one

C17H30O — CID 58017793

IUPAC(4E,6E)-2,2,4,6,8-pentamethyldodeca-4,6-dien-3-one
SMILESCCCCC(C)/C=C(C)/C=C(\C)C(=O)C(C)(C)C
InChIInChI=1S/C17H30O/c1-8-9-10-13(2)11-14(3)12-15(4)16(18)17(5,6)7/h11-13H,8-10H2,1-7H3/b14-11+,15-12+
InChIKeyOLCVSGLNHJLCJG-LCPPQYOVSA-N
MW250.43 g/mol
LogP5.32
Rot. Bonds6

About (4E,6E)-2,2,4,6,8-pentamethyldodeca-4,6-dien-3-one

(4E,6E)-2,2,4,6,8-pentamethyldodeca-4,6-dien-3-one (PubChem CID 58017793) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is (4E,6E)-2,2,4,6,8-pentamethyldodeca-4,6-dien-3-one.

Molecular Properties

Compound Name(4E,6E)-2,2,4,6,8-pentamethyldodeca-4,6-dien-3-one
PubChem CID58017793
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name(4E,6E)-2,2,4,6,8-pentamethyldodeca-4,6-dien-3-one
SMILESCCCCC(C)/C=C(C)/C=C(\C)C(=O)C(C)(C)C
InChIInChI=1S/C17H30O/c1-8-9-10-13(2)11-14(3)12-15(4)16(18)17(5,6)7/h11-13H,8-10H2,1-7H3/b14-11+,15-12+
InChIKeyOLCVSGLNHJLCJG-LCPPQYOVSA-N
XLogP5.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4E,6E)-2,2,4,6,8-pentamethyldodeca-4,6-dien-3-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,4E,6R)-2,4,6-trimethyldeca-2,4-dienamide
CID 162953444
(2E,4E,6S)-2,4,6-trimethyldeca-2,4-dienoyl chloride
CID 10680899
(4E,6E)-6,8-dimethyldodeca-4,6-dien-3-one
CID 89128729
(E)-2,2,4-trimethylnon-4-en-3-one
CID 24828917
3-[(2E,4E,6R)-4,6-dimethyldeca-2,4-dien-2-yl]oxiran-2-amine
CID 163977699
(2E,4E,6S)-N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide
CID 10616501
4-methylnon-2-en-2-yl propanoate
CID 86616919
ethene;2,2,4-trimethyloctan-3-one
CID 162023724
ethyl (E)-2,4-dimethylhenicos-2-enoate
CID 5369344
2,4-dimethyldec-2-ene
CID 522542
copper;(Z)-6-ethyl-3-hydroxy-2,2-dimethyldec-3-en-5-one
CID 23594319
hexadecyl 2,4-dimethyltetradec-2-enoate
CID 174832460

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-2,2,4,6,8-pentamethyldodeca-4,6-dien-3-one?
The IUPAC name of (4E,6E)-2,2,4,6,8-pentamethyldodeca-4,6-dien-3-one (CID 58017793) is (4E,6E)-2,2,4,6,8-pentamethyldodeca-4,6-dien-3-one.
What is the SMILES notation for (4E,6E)-2,2,4,6,8-pentamethyldodeca-4,6-dien-3-one?
The canonical SMILES for (4E,6E)-2,2,4,6,8-pentamethyldodeca-4,6-dien-3-one is CCCCC(C)/C=C(C)/C=C(\C)C(=O)C(C)(C)C.
What is the InChIKey of (4E,6E)-2,2,4,6,8-pentamethyldodeca-4,6-dien-3-one?
The InChIKey is OLCVSGLNHJLCJG-LCPPQYOVSA-N. The full InChI is InChI=1S/C17H30O/c1-8-9-10-13(2)11-14(3)12-15(4)16(18)17(5,6)7/h11-13H,8-10H2,1-7H3/b14-11+,15-12+.
What are the key properties of (4E,6E)-2,2,4,6,8-pentamethyldodeca-4,6-dien-3-one?
(4E,6E)-2,2,4,6,8-pentamethyldodeca-4,6-dien-3-one has a molecular weight of 250.43 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-2,2,4,6,8-pentamethyldodeca-4,6-dien-3-one is sourced from PubChem (CID 58017793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).