9-methyldec-7-yn-2-one

C11H18O — CID 133056852

IUPAC9-methyldec-7-yn-2-one
SMILESCC(=O)CCCCC#CC(C)C
InChIInChI=1S/C11H18O/c1-10(2)8-6-4-5-7-9-11(3)12/h10H,4-5,7,9H2,1-3H3
InChIKeyCDZLGVPYHNMAKJ-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.80
Rot. Bonds4

About 9-methyldec-7-yn-2-one

9-methyldec-7-yn-2-one (PubChem CID 133056852) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 9-methyldec-7-yn-2-one.

Molecular Properties

Compound Name9-methyldec-7-yn-2-one
PubChem CID133056852
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name9-methyldec-7-yn-2-one
SMILESCC(=O)CCCCC#CC(C)C
InChIInChI=1S/C11H18O/c1-10(2)8-6-4-5-7-9-11(3)12/h10H,4-5,7,9H2,1-3H3
InChIKeyCDZLGVPYHNMAKJ-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trideca-6,12-diyn-2-one
CID 14736662
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
9-oxodec-4-ynoic acid
CID 12893740
14-oxopentadec-10-ynoic acid
CID 21432369
18,18-dihydroxyoctadecan-2-one
CID 123837048
18-methylnonadecan-2-one
CID 90921447
14-methylpentadecane-2,13-dione
CID 88544438
8-methylnonan-2-one
CID 528744
dotriactane-2,7,8,13,14,19,20,25,26,31,32,37,38,43,44,49,50,55,56,61,62,67,68,73,74,79,80,85,86,91,92,97,98,103,104,109,110,115,116,121,122,127,128,133,134,139,140,145,146,151,152,157,158,163,164,169,170,175,176,181,182,187,188,193,194,199,200,205,206,211,212,217,218,223,224,229,230,235,236,241,242,247,248,253,254,259,260,265,266,271,272,277,278,283,284,289,290,295,296,301-hectone
CID 140812366
methane;octan-2-one
CID 159061487
9-methyl-N-propan-2-yldec-7-yn-1-amine
CID 170673540

Frequently Asked Questions

What is the IUPAC name of 9-methyldec-7-yn-2-one?
The IUPAC name of 9-methyldec-7-yn-2-one (CID 133056852) is 9-methyldec-7-yn-2-one.
What is the SMILES notation for 9-methyldec-7-yn-2-one?
The canonical SMILES for 9-methyldec-7-yn-2-one is CC(=O)CCCCC#CC(C)C.
What is the InChIKey of 9-methyldec-7-yn-2-one?
The InChIKey is CDZLGVPYHNMAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-10(2)8-6-4-5-7-9-11(3)12/h10H,4-5,7,9H2,1-3H3.
What are the key properties of 9-methyldec-7-yn-2-one?
9-methyldec-7-yn-2-one has a molecular weight of 166.26 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyldec-7-yn-2-one is sourced from PubChem (CID 133056852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).