acetic acid;3,4-dimethylpent-1-yn-3-ol

C9H16O3 — CID 71414562

IUPACacetic acid;3,4-dimethylpent-1-yn-3-ol
SMILESC#CC(C)(O)C(C)C.CC(=O)O
InChIInChI=1S/C7H12O.C2H4O2/c1-5-7(4,8)6(2)3;1-2(3)4/h1,6,8H,2-4H3;1H3,(H,3,4)
InChIKeyBULMBGOLDMBDOE-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.12
Rot. Bonds1

About acetic acid;3,4-dimethylpent-1-yn-3-ol

acetic acid;3,4-dimethylpent-1-yn-3-ol (PubChem CID 71414562) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is acetic acid;3,4-dimethylpent-1-yn-3-ol.

Molecular Properties

Compound Nameacetic acid;3,4-dimethylpent-1-yn-3-ol
PubChem CID71414562
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameacetic acid;3,4-dimethylpent-1-yn-3-ol
SMILESC#CC(C)(O)C(C)C.CC(=O)O
InChIInChI=1S/C7H12O.C2H4O2/c1-5-7(4,8)6(2)3;1-2(3)4/h1,6,8H,2-4H3;1H3,(H,3,4)
InChIKeyBULMBGOLDMBDOE-UHFFFAOYSA-N
XLogP1.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;but-3-yn-2-ol
CID 71353885
(2S)-2-methylbut-3-yne-1,1,2-triol
CID 164820641
3,4-dimethylhex-5-yne-2,4-diol
CID 130124849
N-(3,4-dimethylpent-1-yn-3-yl)acetamide
CID 11457793
(2R,3R)-2-hydroxy-2,3-dimethylpent-4-ynoic acid
CID 165346508
(2R)-2-hydroxy-2,3-dimethylbutanenitrile
CID 12650901
2-but-3-yn-2-yl-2-methylpropanedioic acid
CID 87459391
2,3-dimethylhex-4-yn-3-ol
CID 2753152
acetic acid
CID 158444727
(2R,3R)-2-amino-3-methylpent-4-yne-1,3-diol
CID 55290183
3-hydroxy-4,4-dimethyl-3-propan-2-ylpentanoic acid
CID 83697497
2-methyl-3-(2-methylbut-3-yn-2-ylamino)-3-oxopropanoic acid
CID 114898512

Frequently Asked Questions

What is the IUPAC name of acetic acid;3,4-dimethylpent-1-yn-3-ol?
The IUPAC name of acetic acid;3,4-dimethylpent-1-yn-3-ol (CID 71414562) is acetic acid;3,4-dimethylpent-1-yn-3-ol.
What is the SMILES notation for acetic acid;3,4-dimethylpent-1-yn-3-ol?
The canonical SMILES for acetic acid;3,4-dimethylpent-1-yn-3-ol is C#CC(C)(O)C(C)C.CC(=O)O.
What is the InChIKey of acetic acid;3,4-dimethylpent-1-yn-3-ol?
The InChIKey is BULMBGOLDMBDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O.C2H4O2/c1-5-7(4,8)6(2)3;1-2(3)4/h1,6,8H,2-4H3;1H3,(H,3,4).
What are the key properties of acetic acid;3,4-dimethylpent-1-yn-3-ol?
acetic acid;3,4-dimethylpent-1-yn-3-ol has a molecular weight of 172.22 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3,4-dimethylpent-1-yn-3-ol is sourced from PubChem (CID 71414562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).