2-[3-(2-methylprop-1-enyl)oxiran-2-yl]but-3-en-2-ol

C10H16O2 — CID 18959857

IUPAC2-[3-(2-methylprop-1-enyl)oxiran-2-yl]but-3-en-2-ol
SMILESC=CC(C)(O)C1OC1C=C(C)C
InChIInChI=1S/C10H16O2/c1-5-10(4,11)9-8(12-9)6-7(2)3/h5-6,8-9,11H,1H2,2-4H3
InChIKeyCRTDGVHWIWOLQO-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.66
Rot. Bonds3

About 2-[3-(2-methylprop-1-enyl)oxiran-2-yl]but-3-en-2-ol

2-[3-(2-methylprop-1-enyl)oxiran-2-yl]but-3-en-2-ol (PubChem CID 18959857) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-[3-(2-methylprop-1-enyl)oxiran-2-yl]but-3-en-2-ol.

Molecular Properties

Compound Name2-[3-(2-methylprop-1-enyl)oxiran-2-yl]but-3-en-2-ol
PubChem CID18959857
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-[3-(2-methylprop-1-enyl)oxiran-2-yl]but-3-en-2-ol
SMILESC=CC(C)(O)C1OC1C=C(C)C
InChIInChI=1S/C10H16O2/c1-5-10(4,11)9-8(12-9)6-7(2)3/h5-6,8-9,11H,1H2,2-4H3
InChIKeyCRTDGVHWIWOLQO-UHFFFAOYSA-N
XLogP1.66
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylprop-1-enyl)oxiran-2-yl]but-3-en-2-ol?
The IUPAC name of 2-[3-(2-methylprop-1-enyl)oxiran-2-yl]but-3-en-2-ol (CID 18959857) is 2-[3-(2-methylprop-1-enyl)oxiran-2-yl]but-3-en-2-ol.
What is the SMILES notation for 2-[3-(2-methylprop-1-enyl)oxiran-2-yl]but-3-en-2-ol?
The canonical SMILES for 2-[3-(2-methylprop-1-enyl)oxiran-2-yl]but-3-en-2-ol is C=CC(C)(O)C1OC1C=C(C)C.
What is the InChIKey of 2-[3-(2-methylprop-1-enyl)oxiran-2-yl]but-3-en-2-ol?
The InChIKey is CRTDGVHWIWOLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-10(4,11)9-8(12-9)6-7(2)3/h5-6,8-9,11H,1H2,2-4H3.
What are the key properties of 2-[3-(2-methylprop-1-enyl)oxiran-2-yl]but-3-en-2-ol?
2-[3-(2-methylprop-1-enyl)oxiran-2-yl]but-3-en-2-ol has a molecular weight of 168.24 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylprop-1-enyl)oxiran-2-yl]but-3-en-2-ol is sourced from PubChem (CID 18959857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).