5-hydroxy-6,6-dimethylhept-1-yn-4-one

C9H14O2 — CID 103456164

IUPAC5-hydroxy-6,6-dimethylhept-1-yn-4-one
SMILESC#CCC(=O)C(O)C(C)(C)C
InChIInChI=1S/C9H14O2/c1-5-6-7(10)8(11)9(2,3)4/h1,8,11H,6H2,2-4H3
InChIKeyMZQTWKVDOSFTIW-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.99
Rot. Bonds2

About 5-hydroxy-6,6-dimethylhept-1-yn-4-one

5-hydroxy-6,6-dimethylhept-1-yn-4-one (PubChem CID 103456164) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 5-hydroxy-6,6-dimethylhept-1-yn-4-one.

Molecular Properties

Compound Name5-hydroxy-6,6-dimethylhept-1-yn-4-one
PubChem CID103456164
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name5-hydroxy-6,6-dimethylhept-1-yn-4-one
SMILESC#CCC(=O)C(O)C(C)(C)C
InChIInChI=1S/C9H14O2/c1-5-6-7(10)8(11)9(2,3)4/h1,8,11H,6H2,2-4H3
InChIKeyMZQTWKVDOSFTIW-UHFFFAOYSA-N
XLogP0.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-amino-6,6-dimethylhept-1-yn-4-one
CID 116611317
4-hydroxy-5,5-dimethylhexan-3-one
CID 12692178
5-hydroxyoct-1-yn-4-one
CID 103453851
3,5-dihydroxy-2,2,6,6-tetramethylheptan-4-one
CID 58488534
3-hydroxy-2,2-dimethylundecan-4-one
CID 103456168
1-cyclopropyl-4-hydroxy-5,5-dimethylhexan-3-one
CID 103456307
2-amino-2-methylhex-5-yn-3-ol
CID 130589365
methyl (2S)-2-hydroxy-3,3-dimethylbutanoate
CID 10953657
N-(3,3-dimethylbutan-2-yl)-2-(prop-2-ynylamino)acetamide
CID 104828232
5-(aminomethyl)-7-methyloct-1-yn-4-one
CID 116597798
3-methoxy-2-methyloct-7-yn-4-one
CID 116708427
2-hydroxy-2-methylpent-4-ynoic acid
CID 55302741

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6,6-dimethylhept-1-yn-4-one?
The IUPAC name of 5-hydroxy-6,6-dimethylhept-1-yn-4-one (CID 103456164) is 5-hydroxy-6,6-dimethylhept-1-yn-4-one.
What is the SMILES notation for 5-hydroxy-6,6-dimethylhept-1-yn-4-one?
The canonical SMILES for 5-hydroxy-6,6-dimethylhept-1-yn-4-one is C#CCC(=O)C(O)C(C)(C)C.
What is the InChIKey of 5-hydroxy-6,6-dimethylhept-1-yn-4-one?
The InChIKey is MZQTWKVDOSFTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-5-6-7(10)8(11)9(2,3)4/h1,8,11H,6H2,2-4H3.
What are the key properties of 5-hydroxy-6,6-dimethylhept-1-yn-4-one?
5-hydroxy-6,6-dimethylhept-1-yn-4-one has a molecular weight of 154.21 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6,6-dimethylhept-1-yn-4-one is sourced from PubChem (CID 103456164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).