2-methyloct-6-yn-3-one

C9H14O — CID 62310972

IUPAC2-methyloct-6-yn-3-one
SMILESCC#CCCC(=O)C(C)C
InChIInChI=1S/C9H14O/c1-4-5-6-7-9(10)8(2)3/h8H,6-7H2,1-3H3
InChIKeyXKXVJWVJAWWVSI-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.02
Rot. Bonds3

About 2-methyloct-6-yn-3-one

2-methyloct-6-yn-3-one (PubChem CID 62310972) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 2-methyloct-6-yn-3-one.

Molecular Properties

Compound Name2-methyloct-6-yn-3-one
PubChem CID62310972
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name2-methyloct-6-yn-3-one
SMILESCC#CCCC(=O)C(C)C
InChIInChI=1S/C9H14O/c1-4-5-6-7-9(10)8(2)3/h8H,6-7H2,1-3H3
InChIKeyXKXVJWVJAWWVSI-UHFFFAOYSA-N
XLogP2.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-methylnon-7-yn-4-one
CID 116612422
11-amino-7-methyldodec-2-yn-6-one
CID 116574387
2-aminodec-8-yn-5-one
CID 116571844
sodium hex-4-ynoate
CID 141345346
1-hydroxy-1-phenylhept-5-yn-2-one
CID 22013177
1-(propan-2-ylamino)oct-6-yn-3-one
CID 116556591
octadeca-4,16-diynoic acid
CID 169448081
(E)-non-2-en-7-yn-4-one
CID 103453391
1-cyclopropylhex-4-yn-1-one
CID 63351582
1-hydroxynon-7-yn-4-one
CID 106677619
2-methyloct-6-ynoic acid
CID 104813708
1-[bis(4-methyl-3-oxopentyl)amino]-4-methylpentan-3-one
CID 134294536

Frequently Asked Questions

What is the IUPAC name of 2-methyloct-6-yn-3-one?
The IUPAC name of 2-methyloct-6-yn-3-one (CID 62310972) is 2-methyloct-6-yn-3-one.
What is the SMILES notation for 2-methyloct-6-yn-3-one?
The canonical SMILES for 2-methyloct-6-yn-3-one is CC#CCCC(=O)C(C)C.
What is the InChIKey of 2-methyloct-6-yn-3-one?
The InChIKey is XKXVJWVJAWWVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-4-5-6-7-9(10)8(2)3/h8H,6-7H2,1-3H3.
What are the key properties of 2-methyloct-6-yn-3-one?
2-methyloct-6-yn-3-one has a molecular weight of 138.21 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloct-6-yn-3-one is sourced from PubChem (CID 62310972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).