1-(3-methyloxiran-2-yl)but-3-en-1-ol

C7H12O2 — CID 13212847

IUPAC1-(3-methyloxiran-2-yl)but-3-en-1-ol
SMILESC=CCC(O)C1OC1C
InChIInChI=1S/C7H12O2/c1-3-4-6(8)7-5(2)9-7/h3,5-8H,1,4H2,2H3
InChIKeyHWQJBKYWCZLOSU-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.71
Rot. Bonds3

About 1-(3-methyloxiran-2-yl)but-3-en-1-ol

1-(3-methyloxiran-2-yl)but-3-en-1-ol (PubChem CID 13212847) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 1-(3-methyloxiran-2-yl)but-3-en-1-ol.

Molecular Properties

Compound Name1-(3-methyloxiran-2-yl)but-3-en-1-ol
PubChem CID13212847
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name1-(3-methyloxiran-2-yl)but-3-en-1-ol
SMILESC=CCC(O)C1OC1C
InChIInChI=1S/C7H12O2/c1-3-4-6(8)7-5(2)9-7/h3,5-8H,1,4H2,2H3
InChIKeyHWQJBKYWCZLOSU-UHFFFAOYSA-N
XLogP0.71
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-3-prop-2-enyloxiran-2-yl]methanol
CID 10942386
1-(Oxiran-2-yl)but-3-en-1-ol
CID 11126217
[(2S,3S)-3-prop-2-enyloxiran-2-yl]methanol
CID 11170943
(1S)-1-[(2S,3S)-3-methyloxiran-2-yl]but-3-en-1-ol
CID 11789230
(1R)-1-[(2R)-oxiran-2-yl]but-3-en-1-ol
CID 14906715
((2S,3S)-3-allyloxiran-2-yl)methanol
CID 19093098
Allylglycerinather
CID 129642931
(3-Pent-4-enyloxiran-2-yl)methanol
CID 14017287
[(2R,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]methanol
CID 141478985
(1S)-1-[(2R,3R)-3-methyloxiran-2-yl]but-3-en-1-ol
CID 10909593
[(2S,3S)-3-pent-4-enyloxiran-2-yl]methanol
CID 11008018
[(2R,3R)-3-pent-4-enyloxiran-2-yl]methanol
CID 11018978

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyloxiran-2-yl)but-3-en-1-ol?
The IUPAC name of 1-(3-methyloxiran-2-yl)but-3-en-1-ol (CID 13212847) is 1-(3-methyloxiran-2-yl)but-3-en-1-ol.
What is the SMILES notation for 1-(3-methyloxiran-2-yl)but-3-en-1-ol?
The canonical SMILES for 1-(3-methyloxiran-2-yl)but-3-en-1-ol is C=CCC(O)C1OC1C.
What is the InChIKey of 1-(3-methyloxiran-2-yl)but-3-en-1-ol?
The InChIKey is HWQJBKYWCZLOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-4-6(8)7-5(2)9-7/h3,5-8H,1,4H2,2H3.
What are the key properties of 1-(3-methyloxiran-2-yl)but-3-en-1-ol?
1-(3-methyloxiran-2-yl)but-3-en-1-ol has a molecular weight of 128.17 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyloxiran-2-yl)but-3-en-1-ol is sourced from PubChem (CID 13212847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).