(9E)-10,14-dimethylpentadeca-9,13-dien-5-yn-2-one

C17H26O — CID 10060501

IUPAC(9E)-10,14-dimethylpentadeca-9,13-dien-5-yn-2-one
SMILESCC(=O)CCC#CCC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H26O/c1-15(2)11-10-13-16(3)12-8-6-5-7-9-14-17(4)18/h11-12H,6,8-10,13-14H2,1-4H3/b16-12+
InChIKeyANEHFVWKVJFOEH-FOWTUZBSSA-N
MW246.39 g/mol
LogP4.83
Rot. Bonds7

About (9E)-10,14-dimethylpentadeca-9,13-dien-5-yn-2-one

(9E)-10,14-dimethylpentadeca-9,13-dien-5-yn-2-one (PubChem CID 10060501) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is (9E)-10,14-dimethylpentadeca-9,13-dien-5-yn-2-one.

Molecular Properties

Compound Name(9E)-10,14-dimethylpentadeca-9,13-dien-5-yn-2-one
PubChem CID10060501
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name(9E)-10,14-dimethylpentadeca-9,13-dien-5-yn-2-one
SMILESCC(=O)CCC#CCC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H26O/c1-15(2)11-10-13-16(3)12-8-6-5-7-9-14-17(4)18/h11-12H,6,8-10,13-14H2,1-4H3/b16-12+
InChIKeyANEHFVWKVJFOEH-FOWTUZBSSA-N
XLogP4.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.83
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(6E)-7,11-dimethyldodeca-6,10-dien-2-yn-1-ol
CID 11830599
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
trimethyl(6,10,14-trimethylpentadeca-5,9,13-trien-1-ynyl)silane
CID 73095183
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
3,7,11-trimethyldodeca-2,6,10-trienoyl chloride
CID 57199796
(2E,6E)-6-methyl-2-(4-methylpent-3-enyl)-10-oxoundeca-2,6-dienoic acid
CID 16655283
5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenamide
CID 173416553

Frequently Asked Questions

What is the IUPAC name of (9E)-10,14-dimethylpentadeca-9,13-dien-5-yn-2-one?
The IUPAC name of (9E)-10,14-dimethylpentadeca-9,13-dien-5-yn-2-one (CID 10060501) is (9E)-10,14-dimethylpentadeca-9,13-dien-5-yn-2-one.
What is the SMILES notation for (9E)-10,14-dimethylpentadeca-9,13-dien-5-yn-2-one?
The canonical SMILES for (9E)-10,14-dimethylpentadeca-9,13-dien-5-yn-2-one is CC(=O)CCC#CCC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (9E)-10,14-dimethylpentadeca-9,13-dien-5-yn-2-one?
The InChIKey is ANEHFVWKVJFOEH-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H26O/c1-15(2)11-10-13-16(3)12-8-6-5-7-9-14-17(4)18/h11-12H,6,8-10,13-14H2,1-4H3/b16-12+.
What are the key properties of (9E)-10,14-dimethylpentadeca-9,13-dien-5-yn-2-one?
(9E)-10,14-dimethylpentadeca-9,13-dien-5-yn-2-one has a molecular weight of 246.39 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-10,14-dimethylpentadeca-9,13-dien-5-yn-2-one is sourced from PubChem (CID 10060501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).