4-(oxiran-2-ylmethoxy)but-2-en-1-ol

C7H12O3 — CID 91168498

IUPAC4-(oxiran-2-ylmethoxy)but-2-en-1-ol
SMILESOCC=CCOCC1CO1
InChIInChI=1S/C7H12O3/c8-3-1-2-4-9-5-7-6-10-7/h1-2,7-8H,3-6H2
InChIKeyVHTNAYLLTRHHRN-UHFFFAOYSA-N
MW144.17 g/mol
LogP-0.05
Rot. Bonds5

About 4-(oxiran-2-ylmethoxy)but-2-en-1-ol

4-(oxiran-2-ylmethoxy)but-2-en-1-ol (PubChem CID 91168498) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 4-(oxiran-2-ylmethoxy)but-2-en-1-ol.

Molecular Properties

Compound Name4-(oxiran-2-ylmethoxy)but-2-en-1-ol
PubChem CID91168498
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name4-(oxiran-2-ylmethoxy)but-2-en-1-ol
SMILESOCC=CCOCC1CO1
InChIInChI=1S/C7H12O3/c8-3-1-2-4-9-5-7-6-10-7/h1-2,7-8H,3-6H2
InChIKeyVHTNAYLLTRHHRN-UHFFFAOYSA-N
XLogP-0.05
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-ene-1,4-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87871261
4-(hydroxymethyl)pent-2-ene-1,5-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 173499867
2-(penta-2,4-dienoxymethyl)oxirane
CID 141258620
bis(2-(prop-2-enoxymethyl)oxirane);hydrate
CID 87216937
2-(pentadec-2-enoxymethyl)oxirane
CID 175115833
trimethoxy-[3-(oxiran-2-ylmethoxy)prop-1-enyl]silane
CID 140795789
ethanol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87071861
2-[[2-ethenyl-6-(oxiran-2-ylmethoxy)hex-4-enoxy]methyl]oxirane
CID 159306249
methane;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 167637417
cyclopentane;ethane-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 88518341
ethane-1,2-diol;ethene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 173313374
hexane-1,6-diol;bis(2-(oxiran-2-ylmethoxymethyl)oxirane)
CID 174983499

Frequently Asked Questions

What is the IUPAC name of 4-(oxiran-2-ylmethoxy)but-2-en-1-ol?
The IUPAC name of 4-(oxiran-2-ylmethoxy)but-2-en-1-ol (CID 91168498) is 4-(oxiran-2-ylmethoxy)but-2-en-1-ol.
What is the SMILES notation for 4-(oxiran-2-ylmethoxy)but-2-en-1-ol?
The canonical SMILES for 4-(oxiran-2-ylmethoxy)but-2-en-1-ol is OCC=CCOCC1CO1.
What is the InChIKey of 4-(oxiran-2-ylmethoxy)but-2-en-1-ol?
The InChIKey is VHTNAYLLTRHHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c8-3-1-2-4-9-5-7-6-10-7/h1-2,7-8H,3-6H2.
What are the key properties of 4-(oxiran-2-ylmethoxy)but-2-en-1-ol?
4-(oxiran-2-ylmethoxy)but-2-en-1-ol has a molecular weight of 144.17 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-ylmethoxy)but-2-en-1-ol is sourced from PubChem (CID 91168498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).