2-methyloctadec-7-yn-9-one

C19H34O — CID 10062120

IUPAC2-methyloctadec-7-yn-9-one
SMILESCCCCCCCCCC(=O)C#CCCCCC(C)C
InChIInChI=1S/C19H34O/c1-4-5-6-7-8-9-13-16-19(20)17-14-11-10-12-15-18(2)3/h18H,4-13,15-16H2,1-3H3
InChIKeyOMPJUUWIYSGFAL-UHFFFAOYSA-N
MW278.48 g/mol
LogP5.92
Rot. Bonds12

About 2-methyloctadec-7-yn-9-one

2-methyloctadec-7-yn-9-one (PubChem CID 10062120) has the molecular formula C19H34O and a molecular weight of 278.48 g/mol. Its IUPAC name is 2-methyloctadec-7-yn-9-one.

Molecular Properties

Compound Name2-methyloctadec-7-yn-9-one
PubChem CID10062120
Molecular FormulaC19H34O
Molecular Weight278.48 g/mol
Exact Mass278.26
IUPAC Name2-methyloctadec-7-yn-9-one
SMILESCCCCCCCCCC(=O)C#CCCCCC(C)C
InChIInChI=1S/C19H34O/c1-4-5-6-7-8-9-13-16-19(20)17-14-11-10-12-15-18(2)3/h18H,4-13,15-16H2,1-3H3
InChIKeyOMPJUUWIYSGFAL-UHFFFAOYSA-N
XLogP5.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.48
LogP ≤ 55.92
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_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 10947
6,10,14-Trimethyl-2-pentadecanone
CID 10408
2-Methyl-4-undecanone
CID 246924
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CID 566940
2-Methyl-3-undecanone
CID 228271
2-Methyldecan-3-one
CID 79588
2-Methylnonan-3-one
CID 79518
Muscone
CID 7160826
3-Methylpentadecan-2-one
CID 20648314
Protein hydrolyzates, leather, reaction products with isostearoyl chloride
CID 90849558
6-Tridecanone, 3,9-diethyl-
CID 113430
1-Cyclohexyl-11-heneicosanone
CID 129882177

Frequently Asked Questions

What is the IUPAC name of 2-methyloctadec-7-yn-9-one?
The IUPAC name of 2-methyloctadec-7-yn-9-one (CID 10062120) is 2-methyloctadec-7-yn-9-one.
What is the SMILES notation for 2-methyloctadec-7-yn-9-one?
The canonical SMILES for 2-methyloctadec-7-yn-9-one is CCCCCCCCCC(=O)C#CCCCCC(C)C.
What is the InChIKey of 2-methyloctadec-7-yn-9-one?
The InChIKey is OMPJUUWIYSGFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O/c1-4-5-6-7-8-9-13-16-19(20)17-14-11-10-12-15-18(2)3/h18H,4-13,15-16H2,1-3H3.
What are the key properties of 2-methyloctadec-7-yn-9-one?
2-methyloctadec-7-yn-9-one has a molecular weight of 278.48 g/mol, XLogP of 5.92, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloctadec-7-yn-9-one is sourced from PubChem (CID 10062120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).