2-hydroxy-2-methyloct-4-yn-3-one

C9H14O2 — CID 101429118

IUPAC2-hydroxy-2-methyloct-4-yn-3-one
SMILESCCCC#CC(=O)C(C)(C)O
InChIInChI=1S/C9H14O2/c1-4-5-6-7-8(10)9(2,3)11/h11H,4-5H2,1-3H3
InChIKeyHJKYTFHDGFEYNT-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.13
Rot. Bonds2

About 2-hydroxy-2-methyloct-4-yn-3-one

2-hydroxy-2-methyloct-4-yn-3-one (PubChem CID 101429118) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-hydroxy-2-methyloct-4-yn-3-one.

Molecular Properties

Compound Name2-hydroxy-2-methyloct-4-yn-3-one
PubChem CID101429118
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2-hydroxy-2-methyloct-4-yn-3-one
SMILESCCCC#CC(=O)C(C)(C)O
InChIInChI=1S/C9H14O2/c1-4-5-6-7-8(10)9(2,3)11/h11H,4-5H2,1-3H3
InChIKeyHJKYTFHDGFEYNT-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyloct-4-yn-3-one
CID 14044073
2,2-dimethylnon-4-yn-3-one
CID 10773384
hex-2-ynethioic S-acid
CID 57208590
2,2-dimethyltridec-4-yn-3-one
CID 15174370
2-methylhept-3-yn-2-ol
CID 566135
octa-2,4-diynoate
CID 5247370
6-hydroxy-2,2-dimethylhex-4-yn-3-one
CID 118328438
4,4-dimethylundec-1-en-6-yn-5-one
CID 10104052
1-hydroxy-2,2-dimethyldec-5-yn-4-one
CID 102020461
non-5-yn-2-one
CID 14901661
diethyl 2-hydroxy-2-pent-1-ynylpropanedioate
CID 139666001
1-cyclohexylhex-2-yn-1-one
CID 100923593

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyloct-4-yn-3-one?
The IUPAC name of 2-hydroxy-2-methyloct-4-yn-3-one (CID 101429118) is 2-hydroxy-2-methyloct-4-yn-3-one.
What is the SMILES notation for 2-hydroxy-2-methyloct-4-yn-3-one?
The canonical SMILES for 2-hydroxy-2-methyloct-4-yn-3-one is CCCC#CC(=O)C(C)(C)O.
What is the InChIKey of 2-hydroxy-2-methyloct-4-yn-3-one?
The InChIKey is HJKYTFHDGFEYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-5-6-7-8(10)9(2,3)11/h11H,4-5H2,1-3H3.
What are the key properties of 2-hydroxy-2-methyloct-4-yn-3-one?
2-hydroxy-2-methyloct-4-yn-3-one has a molecular weight of 154.21 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyloct-4-yn-3-one is sourced from PubChem (CID 101429118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).