but-2-yne-1,4-diol;2-methyloxirane

C7H12O3 — CID 170852278

IUPACbut-2-yne-1,4-diol;2-methyloxirane
SMILESCC1CO1.OCC#CCO
InChIInChI=1S/C4H6O2.C3H6O/c5-3-1-2-4-6;1-3-2-4-3/h5-6H,3-4H2;3H,2H2,1H3
InChIKeyPCWXIWJNLRKVLZ-UHFFFAOYSA-N
MW144.17 g/mol
LogP-0.62
Rot. Bonds

About but-2-yne-1,4-diol;2-methyloxirane

but-2-yne-1,4-diol;2-methyloxirane (PubChem CID 170852278) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is but-2-yne-1,4-diol;2-methyloxirane.

Molecular Properties

Compound Namebut-2-yne-1,4-diol;2-methyloxirane
PubChem CID170852278
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Namebut-2-yne-1,4-diol;2-methyloxirane
SMILESCC1CO1.OCC#CCO
InChIInChI=1S/C4H6O2.C3H6O/c5-3-1-2-4-6;1-3-2-4-3/h5-6H,3-4H2;3H,2H2,1H3
InChIKeyPCWXIWJNLRKVLZ-UHFFFAOYSA-N
XLogP-0.62
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Propyn-1-ol compound with methyloxirane
CID 57349557
Methanol;2-methyloxirane;oxirane
CID 165778
Cyjyvcdboiuerw-uhfffaoysa-
CID 11344025
3-Butyn-2-ol, 2-methyl-4-oxiranyl-
CID 13250120
Propylene oxide-methanol
CID 19098831
6-Methoxy-3-hexyne-2-ol
CID 58121301
(4S)-4-methoxypent-2-yn-1-ol
CID 130779626
(4R)-4-methoxypent-2-yn-1-ol
CID 135046125
5-Methoxy-hex-3-yn-2-ol
CID 164888523
6-(3-Methyloxiran-2-yl)hexa-3,5-diyn-1-ol
CID 101409100
3-Butyn-2-ol, 4-ethoxy-
CID 351720
2-Methyloxirane;propan-2-ol
CID 18328193

Frequently Asked Questions

What is the IUPAC name of but-2-yne-1,4-diol;2-methyloxirane?
The IUPAC name of but-2-yne-1,4-diol;2-methyloxirane (CID 170852278) is but-2-yne-1,4-diol;2-methyloxirane.
What is the SMILES notation for but-2-yne-1,4-diol;2-methyloxirane?
The canonical SMILES for but-2-yne-1,4-diol;2-methyloxirane is CC1CO1.OCC#CCO.
What is the InChIKey of but-2-yne-1,4-diol;2-methyloxirane?
The InChIKey is PCWXIWJNLRKVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C3H6O/c5-3-1-2-4-6;1-3-2-4-3/h5-6H,3-4H2;3H,2H2,1H3.
What are the key properties of but-2-yne-1,4-diol;2-methyloxirane?
but-2-yne-1,4-diol;2-methyloxirane has a molecular weight of 144.17 g/mol, XLogP of -0.62, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne-1,4-diol;2-methyloxirane is sourced from PubChem (CID 170852278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).