(8E)-tetradeca-1,8,13-trien-4,6-diyn-3-one

C14H14O — CID 19801350

IUPAC(8E)-tetradeca-1,8,13-trien-4,6-diyn-3-one
SMILESC=CCCC/C=C/C#CC#CC(=O)C=C
InChIInChI=1S/C14H14O/c1-3-5-6-7-8-9-10-11-12-13-14(15)4-2/h3-4,8-9H,1-2,5-7H2/b9-8+
InChIKeyUXPVJPDBRYQIPS-CMDGGOBGSA-N
MW198.26 g/mol
LogP2.66
Rot. Bonds5

About (8E)-tetradeca-1,8,13-trien-4,6-diyn-3-one

(8E)-tetradeca-1,8,13-trien-4,6-diyn-3-one (PubChem CID 19801350) has the molecular formula C14H14O and a molecular weight of 198.26 g/mol. Its IUPAC name is (8E)-tetradeca-1,8,13-trien-4,6-diyn-3-one.

Molecular Properties

Compound Name(8E)-tetradeca-1,8,13-trien-4,6-diyn-3-one
PubChem CID19801350
Molecular FormulaC14H14O
Molecular Weight198.26 g/mol
Exact Mass198.10
IUPAC Name(8E)-tetradeca-1,8,13-trien-4,6-diyn-3-one
SMILESC=CCCC/C=C/C#CC#CC(=O)C=C
InChIInChI=1S/C14H14O/c1-3-5-6-7-8-9-10-11-12-13-14(15)4-2/h3-4,8-9H,1-2,5-7H2/b9-8+
InChIKeyUXPVJPDBRYQIPS-CMDGGOBGSA-N
XLogP2.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate
CID 162915818
[(2E)-octa-2,7-dienyl] prop-2-enoate
CID 12861169
dodeca-1,6,11-triene
CID 548864
(8S)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one
CID 162870727
octa-2,7-dienamide
CID 166513974
2,2-dihydroxyoctadeca-10,17-dien-12,14-diynoic acid
CID 142717422
(9E)-tetradeca-9,13-dien-11-yn-1-ol
CID 15705025
methyl (2E,5E)-undeca-2,5,10-trienoate
CID 5362640
methyl (2E)-octadeca-2,17-dienoate
CID 11781391
(2E,7E)-dodeca-2,7,11-trienenitrile
CID 101282338
(7Z,13E,15Z)-16-chlorohexadeca-7,13,15-trien-9,11-diyn-2-one
CID 23252098
(8E)-heptadeca-1,8-dien-4,6-diyn-3-ol
CID 87603284

Frequently Asked Questions

What is the IUPAC name of (8E)-tetradeca-1,8,13-trien-4,6-diyn-3-one?
The IUPAC name of (8E)-tetradeca-1,8,13-trien-4,6-diyn-3-one (CID 19801350) is (8E)-tetradeca-1,8,13-trien-4,6-diyn-3-one.
What is the SMILES notation for (8E)-tetradeca-1,8,13-trien-4,6-diyn-3-one?
The canonical SMILES for (8E)-tetradeca-1,8,13-trien-4,6-diyn-3-one is C=CCCC/C=C/C#CC#CC(=O)C=C.
What is the InChIKey of (8E)-tetradeca-1,8,13-trien-4,6-diyn-3-one?
The InChIKey is UXPVJPDBRYQIPS-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H14O/c1-3-5-6-7-8-9-10-11-12-13-14(15)4-2/h3-4,8-9H,1-2,5-7H2/b9-8+.
What are the key properties of (8E)-tetradeca-1,8,13-trien-4,6-diyn-3-one?
(8E)-tetradeca-1,8,13-trien-4,6-diyn-3-one has a molecular weight of 198.26 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-tetradeca-1,8,13-trien-4,6-diyn-3-one is sourced from PubChem (CID 19801350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).