(4E)-4-ethenyl-2,7-dimethylocta-4,6-dien-3-one

C12H18O — CID 142078269

IUPAC(4E)-4-ethenyl-2,7-dimethylocta-4,6-dien-3-one
SMILESC=C/C(=C\C=C(C)C)C(=O)C(C)C
InChIInChI=1S/C12H18O/c1-6-11(8-7-9(2)3)12(13)10(4)5/h6-8,10H,1H2,2-5H3/b11-8+
InChIKeyLPGHRKLGEGOXEU-DHZHZOJOSA-N
MW178.27 g/mol
LogP3.29
Rot. Bonds4

About (4E)-4-ethenyl-2,7-dimethylocta-4,6-dien-3-one

(4E)-4-ethenyl-2,7-dimethylocta-4,6-dien-3-one (PubChem CID 142078269) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (4E)-4-ethenyl-2,7-dimethylocta-4,6-dien-3-one.

Molecular Properties

Compound Name(4E)-4-ethenyl-2,7-dimethylocta-4,6-dien-3-one
PubChem CID142078269
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(4E)-4-ethenyl-2,7-dimethylocta-4,6-dien-3-one
SMILESC=C/C(=C\C=C(C)C)C(=O)C(C)C
InChIInChI=1S/C12H18O/c1-6-11(8-7-9(2)3)12(13)10(4)5/h6-8,10H,1H2,2-5H3/b11-8+
InChIKeyLPGHRKLGEGOXEU-DHZHZOJOSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.29
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'}

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Related Compounds

(2E)-2-ethenyl-N,N,5-trimethylhexa-2,4-dienamide
CID 143537034
(3E)-3-ethenyl-6-methylhepta-1,3,5-trien-2-amine
CID 144989388
(2Z,5E)-5-ethenyl-8-methylnona-2,5,7-trien-4-imine
CID 156706976
(1Z,3Z)-6-methyl-3-propan-2-ylhepta-1,3,5-trien-1-amine
CID 142529959
ethane;(3E,6E)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one
CID 144664030
(3Z)-3,6-dimethylhepta-1,3,5-triene;ethane;2-methylprop-1-ene
CID 145084506
(3E,5Z)-3-ethenyl-1,1-difluorohepta-3,5-dien-2-one
CID 145079056
CID 177359623
CID 177359623
(2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid
CID 144874397
(2E,4Z)-2-ethenyl-1-(4-methylpiperazin-1-yl)-5-propan-2-ylhepta-2,4,6-trien-1-one
CID 156877867
ethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene
CID 142400872
(3E,5Z)-3-ethenylocta-3,5,7-trien-2-one
CID 129142506

Frequently Asked Questions

What is the IUPAC name of (4E)-4-ethenyl-2,7-dimethylocta-4,6-dien-3-one?
The IUPAC name of (4E)-4-ethenyl-2,7-dimethylocta-4,6-dien-3-one (CID 142078269) is (4E)-4-ethenyl-2,7-dimethylocta-4,6-dien-3-one.
What is the SMILES notation for (4E)-4-ethenyl-2,7-dimethylocta-4,6-dien-3-one?
The canonical SMILES for (4E)-4-ethenyl-2,7-dimethylocta-4,6-dien-3-one is C=C/C(=C\C=C(C)C)C(=O)C(C)C.
What is the InChIKey of (4E)-4-ethenyl-2,7-dimethylocta-4,6-dien-3-one?
The InChIKey is LPGHRKLGEGOXEU-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H18O/c1-6-11(8-7-9(2)3)12(13)10(4)5/h6-8,10H,1H2,2-5H3/b11-8+.
What are the key properties of (4E)-4-ethenyl-2,7-dimethylocta-4,6-dien-3-one?
(4E)-4-ethenyl-2,7-dimethylocta-4,6-dien-3-one has a molecular weight of 178.27 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-ethenyl-2,7-dimethylocta-4,6-dien-3-one is sourced from PubChem (CID 142078269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).