(3E,5E,7E)-heptadeca-3,5,7-trien-2-one

C17H28O — CID 167627017

IUPAC(3E,5E,7E)-heptadeca-3,5,7-trien-2-one
SMILESCCCCCCCCC/C=C/C=C/C=C/C(C)=O
InChIInChI=1S/C17H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h11-16H,3-10H2,1-2H3/b12-11+,14-13+,16-15+
InChIKeyHVLNCORMUNZHRS-UVKUXWPTSA-N
MW248.41 g/mol
LogP5.38
Rot. Bonds11

About (3E,5E,7E)-heptadeca-3,5,7-trien-2-one

(3E,5E,7E)-heptadeca-3,5,7-trien-2-one (PubChem CID 167627017) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is (3E,5E,7E)-heptadeca-3,5,7-trien-2-one.

Molecular Properties

Compound Name(3E,5E,7E)-heptadeca-3,5,7-trien-2-one
PubChem CID167627017
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name(3E,5E,7E)-heptadeca-3,5,7-trien-2-one
SMILESCCCCCCCCC/C=C/C=C/C=C/C(C)=O
InChIInChI=1S/C17H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h11-16H,3-10H2,1-2H3/b12-11+,14-13+,16-15+
InChIKeyHVLNCORMUNZHRS-UVKUXWPTSA-N
XLogP5.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.41
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tricosa-3,5,7,9,11,13-hexaen-2-one
CID 123320913
pentadeca-3,5,7-trien-2-one
CID 91106763
(3E,5E,7E)-trideca-3,5,7-trien-2-one
CID 118922947
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
heptadeca-2,4,6-trienoic acid
CID 54182900
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082
docosa-2,4,6,8-tetraenoic acid
CID 158920983
(2E,4Z,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoic acid
CID 122651989
(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
CID 18424809
(2E,4E,6Z,8Z,10Z,12E)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 175729583
(2E,4Z,6Z,8E)-hexadeca-2,4,6,8-tetraenoic acid
CID 21158972

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E)-heptadeca-3,5,7-trien-2-one?
The IUPAC name of (3E,5E,7E)-heptadeca-3,5,7-trien-2-one (CID 167627017) is (3E,5E,7E)-heptadeca-3,5,7-trien-2-one.
What is the SMILES notation for (3E,5E,7E)-heptadeca-3,5,7-trien-2-one?
The canonical SMILES for (3E,5E,7E)-heptadeca-3,5,7-trien-2-one is CCCCCCCCC/C=C/C=C/C=C/C(C)=O.
What is the InChIKey of (3E,5E,7E)-heptadeca-3,5,7-trien-2-one?
The InChIKey is HVLNCORMUNZHRS-UVKUXWPTSA-N. The full InChI is InChI=1S/C17H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h11-16H,3-10H2,1-2H3/b12-11+,14-13+,16-15+.
What are the key properties of (3E,5E,7E)-heptadeca-3,5,7-trien-2-one?
(3E,5E,7E)-heptadeca-3,5,7-trien-2-one has a molecular weight of 248.41 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E)-heptadeca-3,5,7-trien-2-one is sourced from PubChem (CID 167627017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).