2-butyl-3-[(E)-2-methylhept-3-enyl]oxirane

C14H26O — CID 146188784

IUPAC2-butyl-3-[(E)-2-methylhept-3-enyl]oxirane
SMILESCCC/C=C/C(C)CC1OC1CCCC
InChIInChI=1S/C14H26O/c1-4-6-8-9-12(3)11-14-13(15-14)10-7-5-2/h8-9,12-14H,4-7,10-11H2,1-3H3/b9-8+
InChIKeyPYOIMMVIBVLFJK-CMDGGOBGSA-N
MW210.36 g/mol
LogP4.33
Rot. Bonds8

About 2-butyl-3-[(E)-2-methylhept-3-enyl]oxirane

2-butyl-3-[(E)-2-methylhept-3-enyl]oxirane (PubChem CID 146188784) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is 2-butyl-3-[(E)-2-methylhept-3-enyl]oxirane.

Molecular Properties

Compound Name2-butyl-3-[(E)-2-methylhept-3-enyl]oxirane
PubChem CID146188784
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name2-butyl-3-[(E)-2-methylhept-3-enyl]oxirane
SMILESCCC/C=C/C(C)CC1OC1CCCC
InChIInChI=1S/C14H26O/c1-4-6-8-9-12(3)11-14-13(15-14)10-7-5-2/h8-9,12-14H,4-7,10-11H2,1-3H3/b9-8+
InChIKeyPYOIMMVIBVLFJK-CMDGGOBGSA-N
XLogP4.33
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-butyl-3-[(E)-2-methylhept-3-enyl]oxirane?
The IUPAC name of 2-butyl-3-[(E)-2-methylhept-3-enyl]oxirane (CID 146188784) is 2-butyl-3-[(E)-2-methylhept-3-enyl]oxirane.
What is the SMILES notation for 2-butyl-3-[(E)-2-methylhept-3-enyl]oxirane?
The canonical SMILES for 2-butyl-3-[(E)-2-methylhept-3-enyl]oxirane is CCC/C=C/C(C)CC1OC1CCCC.
What is the InChIKey of 2-butyl-3-[(E)-2-methylhept-3-enyl]oxirane?
The InChIKey is PYOIMMVIBVLFJK-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H26O/c1-4-6-8-9-12(3)11-14-13(15-14)10-7-5-2/h8-9,12-14H,4-7,10-11H2,1-3H3/b9-8+.
What are the key properties of 2-butyl-3-[(E)-2-methylhept-3-enyl]oxirane?
2-butyl-3-[(E)-2-methylhept-3-enyl]oxirane has a molecular weight of 210.36 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[(E)-2-methylhept-3-enyl]oxirane is sourced from PubChem (CID 146188784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).