acetic acid;but-3-yn-2-ol

C6H10O3 — CID 71353885

IUPACacetic acid;but-3-yn-2-ol
SMILESC#CC(C)O.CC(=O)O
InChIInChI=1S/C4H6O.C2H4O2/c1-3-4(2)5;1-2(3)4/h1,4-5H,2H3;1H3,(H,3,4)
InChIKeyQUIMVPFMQIDWAM-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.09
Rot. Bonds

About acetic acid;but-3-yn-2-ol

acetic acid;but-3-yn-2-ol (PubChem CID 71353885) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is acetic acid;but-3-yn-2-ol.

Molecular Properties

Compound Nameacetic acid;but-3-yn-2-ol
PubChem CID71353885
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Nameacetic acid;but-3-yn-2-ol
SMILESC#CC(C)O.CC(=O)O
InChIInChI=1S/C4H6O.C2H4O2/c1-3-4(2)5;1-2(3)4/h1,4-5H,2H3;1H3,(H,3,4)
InChIKeyQUIMVPFMQIDWAM-UHFFFAOYSA-N
XLogP0.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.09
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

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CID 174483633
acetic acid;1-aminoethanol
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acetic acid;formic acid;hex-3-yne-2,5-diol
CID 87346441
acetic acid;methanol;propan-2-ol;propan-2-one;hydrate
CID 174718429
acetic acid
CID 158444727
acetic acid;3,4-dimethylpent-1-yn-3-ol
CID 71414562
acetic acid;ethane-1,1-diamine
CID 157325550
2-propan-2-ylbut-3-ynoic acid
CID 55303270
sodium;acetic acid;propan-2-ol;acetate
CID 161389627
acetic acid;hexane-2,5-diol
CID 71365730
acetic acid;bis(butan-2-ol)
CID 139558658
acetic acid;but-3-ynoic acid
CID 175701054

Frequently Asked Questions

What is the IUPAC name of acetic acid;but-3-yn-2-ol?
The IUPAC name of acetic acid;but-3-yn-2-ol (CID 71353885) is acetic acid;but-3-yn-2-ol.
What is the SMILES notation for acetic acid;but-3-yn-2-ol?
The canonical SMILES for acetic acid;but-3-yn-2-ol is C#CC(C)O.CC(=O)O.
What is the InChIKey of acetic acid;but-3-yn-2-ol?
The InChIKey is QUIMVPFMQIDWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O.C2H4O2/c1-3-4(2)5;1-2(3)4/h1,4-5H,2H3;1H3,(H,3,4).
What are the key properties of acetic acid;but-3-yn-2-ol?
acetic acid;but-3-yn-2-ol has a molecular weight of 130.14 g/mol, XLogP of 0.09, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;but-3-yn-2-ol is sourced from PubChem (CID 71353885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).