4,4-dimethylhept-6-yn-2-one

C9H14O — CID 538532

IUPAC4,4-dimethylhept-6-yn-2-one
SMILESC#CCC(C)(C)CC(C)=O
InChIInChI=1S/C9H14O/c1-5-6-9(3,4)7-8(2)10/h1H,6-7H2,2-4H3
InChIKeyPXIVGHUHGWWZJQ-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.02
Rot. Bonds3

About 4,4-dimethylhept-6-yn-2-one

4,4-dimethylhept-6-yn-2-one (PubChem CID 538532) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 4,4-dimethylhept-6-yn-2-one.

Molecular Properties

Compound Name4,4-dimethylhept-6-yn-2-one
PubChem CID538532
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name4,4-dimethylhept-6-yn-2-one
SMILESC#CCC(C)(C)CC(C)=O
InChIInChI=1S/C9H14O/c1-5-6-9(3,4)7-8(2)10/h1H,6-7H2,2-4H3
InChIKeyPXIVGHUHGWWZJQ-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

4-Ethynyl-4-methylcyclohexan-1-one
CID 89446302
5,5-Dimethyl-1-hexyn-3-one
CID 57708291
3,3-Bis(prop-2-ynyl)pentane-2,4-dione
CID 12382544
4,4-Dimethylhex-5-yn-2-one
CID 86055605
3,3-Diethynyl-1,1,1-trifluoro-4,4-dimethylhexan-2-one
CID 122490390
4,4-Bis(prop-2-ynyl)heptane-3,5-dione
CID 12955169
4-Ethynyl-6,6-dimethylheptan-2-one
CID 13226602
2-Methyl-2-prop-2-ynylcyclopentan-1-one
CID 72784709
3-Methyl-3-prop-2-ynylpentane-2,4-dione
CID 135043336
(4R)-4-propan-2-ylocta-1,7-diyn-3-one
CID 138981836
1-(2-Fluoro-1-methylcyclopropyl)but-3-yn-1-one
CID 130874651
3-Propylhept-6-yn-2-one
CID 10080579

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylhept-6-yn-2-one?
The IUPAC name of 4,4-dimethylhept-6-yn-2-one (CID 538532) is 4,4-dimethylhept-6-yn-2-one.
What is the SMILES notation for 4,4-dimethylhept-6-yn-2-one?
The canonical SMILES for 4,4-dimethylhept-6-yn-2-one is C#CCC(C)(C)CC(C)=O.
What is the InChIKey of 4,4-dimethylhept-6-yn-2-one?
The InChIKey is PXIVGHUHGWWZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-5-6-9(3,4)7-8(2)10/h1H,6-7H2,2-4H3.
What are the key properties of 4,4-dimethylhept-6-yn-2-one?
4,4-dimethylhept-6-yn-2-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 4,4-dimethylhept-6-yn-2-one is sourced from PubChem (CID 538532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).