(4E,6E)-hexadeca-1,4,6-trien-1-one

C16H26O — CID 57027611

IUPAC(4E,6E)-hexadeca-1,4,6-trien-1-one
SMILESCCCCCCCCC/C=C/C=C/CC=C=O
InChIInChI=1S/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h10-13,15H,2-9,14H2,1H3/b11-10+,13-12+
InChIKeyIUFJEEROTJUETO-AQASXUMVSA-N
MW234.38 g/mol
LogP5.02
Rot. Bonds11

About (4E,6E)-hexadeca-1,4,6-trien-1-one

(4E,6E)-hexadeca-1,4,6-trien-1-one (PubChem CID 57027611) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (4E,6E)-hexadeca-1,4,6-trien-1-one.

Molecular Properties

Compound Name(4E,6E)-hexadeca-1,4,6-trien-1-one
PubChem CID57027611
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(4E,6E)-hexadeca-1,4,6-trien-1-one
SMILESCCCCCCCCC/C=C/C=C/CC=C=O
InChIInChI=1S/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h10-13,15H,2-9,14H2,1H3/b11-10+,13-12+
InChIKeyIUFJEEROTJUETO-AQASXUMVSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.38
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4E)-undeca-1,4-dien-1-one
CID 140677508
pentadeca-1,4,7-trien-1-one
CID 175346373
(22E)-heptatetraconta-22,24-diene
CID 56629131
(7E,9E,11E)-docosa-1,3,4,7,9,11-hexaene
CID 90716525
(5E,7E)-hexadeca-5,7-diene
CID 13032294
(5Z,7Z)-pentadeca-5,7-diene
CID 14270938
(6E)-octadeca-4,6-diene
CID 173243345
tetradeca-1,4,6-triene
CID 174048062
(2E,4E)-dodeca-2,4-dienal
CID 5367530
icosa-2,4,6-trienal
CID 54359003
(2Z,4E)-heptadeca-2,4-dienal
CID 167495571
docosa-2,5,7,9,11,13-hexaenoic acid
CID 90960184

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-hexadeca-1,4,6-trien-1-one?
The IUPAC name of (4E,6E)-hexadeca-1,4,6-trien-1-one (CID 57027611) is (4E,6E)-hexadeca-1,4,6-trien-1-one.
What is the SMILES notation for (4E,6E)-hexadeca-1,4,6-trien-1-one?
The canonical SMILES for (4E,6E)-hexadeca-1,4,6-trien-1-one is CCCCCCCCC/C=C/C=C/CC=C=O.
What is the InChIKey of (4E,6E)-hexadeca-1,4,6-trien-1-one?
The InChIKey is IUFJEEROTJUETO-AQASXUMVSA-N. The full InChI is InChI=1S/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h10-13,15H,2-9,14H2,1H3/b11-10+,13-12+.
What are the key properties of (4E,6E)-hexadeca-1,4,6-trien-1-one?
(4E,6E)-hexadeca-1,4,6-trien-1-one has a molecular weight of 234.38 g/mol, XLogP of 5.02, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-hexadeca-1,4,6-trien-1-one is sourced from PubChem (CID 57027611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).