[(2R,3R)-3-butyloxiran-2-yl]methanol;(E)-hept-2-en-1-ol

C14H28O3 — CID 161006009

IUPAC[(2R,3R)-3-butyloxiran-2-yl]methanol;(E)-hept-2-en-1-ol
SMILESCCCC/C=C/CO.CCCC[C@H]1O[C@@H]1CO
InChIInChI=1S/C7H14O2.C7H14O/c1-2-3-4-6-7(5-8)9-6;1-2-3-4-5-6-7-8/h6-8H,2-5H2,1H3;5-6,8H,2-4,7H2,1H3/b;6-5+/t6-,7-;/m1./s1
InChIKeyTWMWRZLFEJJRRH-WKKWVCLBSA-N
MW244.37 g/mol
LogP2.66
Rot. Bonds8

About [(2R,3R)-3-butyloxiran-2-yl]methanol;(E)-hept-2-en-1-ol

[(2R,3R)-3-butyloxiran-2-yl]methanol;(E)-hept-2-en-1-ol (PubChem CID 161006009) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is [(2R,3R)-3-butyloxiran-2-yl]methanol;(E)-hept-2-en-1-ol.

Molecular Properties

Compound Name[(2R,3R)-3-butyloxiran-2-yl]methanol;(E)-hept-2-en-1-ol
PubChem CID161006009
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name[(2R,3R)-3-butyloxiran-2-yl]methanol;(E)-hept-2-en-1-ol
SMILESCCCC/C=C/CO.CCCC[C@H]1O[C@@H]1CO
InChIInChI=1S/C7H14O2.C7H14O/c1-2-3-4-6-7(5-8)9-6;1-2-3-4-5-6-7-8/h6-8H,2-5H2,1H3;5-6,8H,2-4,7H2,1H3/b;6-5+/t6-,7-;/m1./s1
InChIKeyTWMWRZLFEJJRRH-WKKWVCLBSA-N
XLogP2.66
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 52.66
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-butyloxiran-2-yl]methanol;(E)-hept-2-en-1-ol?
The IUPAC name of [(2R,3R)-3-butyloxiran-2-yl]methanol;(E)-hept-2-en-1-ol (CID 161006009) is [(2R,3R)-3-butyloxiran-2-yl]methanol;(E)-hept-2-en-1-ol.
What is the SMILES notation for [(2R,3R)-3-butyloxiran-2-yl]methanol;(E)-hept-2-en-1-ol?
The canonical SMILES for [(2R,3R)-3-butyloxiran-2-yl]methanol;(E)-hept-2-en-1-ol is CCCC/C=C/CO.CCCC[C@H]1O[C@@H]1CO.
What is the InChIKey of [(2R,3R)-3-butyloxiran-2-yl]methanol;(E)-hept-2-en-1-ol?
The InChIKey is TWMWRZLFEJJRRH-WKKWVCLBSA-N. The full InChI is InChI=1S/C7H14O2.C7H14O/c1-2-3-4-6-7(5-8)9-6;1-2-3-4-5-6-7-8/h6-8H,2-5H2,1H3;5-6,8H,2-4,7H2,1H3/b;6-5+/t6-,7-;/m1./s1.
What are the key properties of [(2R,3R)-3-butyloxiran-2-yl]methanol;(E)-hept-2-en-1-ol?
[(2R,3R)-3-butyloxiran-2-yl]methanol;(E)-hept-2-en-1-ol has a molecular weight of 244.37 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-butyloxiran-2-yl]methanol;(E)-hept-2-en-1-ol is sourced from PubChem (CID 161006009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).