(2S,3S)-2-ethenyl-3-tridecyloxirane

C17H32O — CID 101145697

IUPAC(2S,3S)-2-ethenyl-3-tridecyloxirane
SMILESC=C[C@@H]1O[C@H]1CCCCCCCCCCCCC
InChIInChI=1S/C17H32O/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-16(4-2)18-17/h4,16-17H,2-3,5-15H2,1H3/t16-,17-/m0/s1
InChIKeyKGVPZWNYJNCSCS-IRXDYDNUSA-N
MW252.44 g/mol
LogP5.64
Rot. Bonds13

About (2S,3S)-2-ethenyl-3-tridecyloxirane

(2S,3S)-2-ethenyl-3-tridecyloxirane (PubChem CID 101145697) has the molecular formula C17H32O and a molecular weight of 252.44 g/mol. Its IUPAC name is (2S,3S)-2-ethenyl-3-tridecyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-ethenyl-3-tridecyloxirane
PubChem CID101145697
Molecular FormulaC17H32O
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Name(2S,3S)-2-ethenyl-3-tridecyloxirane
SMILESC=C[C@@H]1O[C@H]1CCCCCCCCCCCCC
InChIInChI=1S/C17H32O/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-16(4-2)18-17/h4,16-17H,2-3,5-15H2,1H3/t16-,17-/m0/s1
InChIKeyKGVPZWNYJNCSCS-IRXDYDNUSA-N
XLogP5.64
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.44
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

9R,10S-Epoxy-3Z,6Z-heneicosadiene
CID 11833742
trans-11S,12S-Epoxy-6Z,9Z-heneicosadiene
CID 10494907
9R,10S-Epoxy-6Z-heneicosene
CID 11809018
(2R,3R)-2-dec-9-enyl-3-pentyloxirane
CID 162959353
2-hept-6-enyl-3-[(2Z,5E)-octa-2,5-dienyl]oxirane
CID 177644771
(2R,3R)-2-hept-6-enyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane
CID 162921617
(2R,3S)-2-hept-6-enyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane
CID 163185194
(2R,3R)-2-hex-5-enyl-3-[(1E,7E)-nona-1,7-dien-3,5-diynyl]oxirane
CID 163189087
1-Nonen-3-ol, methyl ether
CID 12563924
(9S,10R)-9,10-Epoxy-3Z,6Z-heneicosadiene
CID 5367479
9S,10R-Epoxy-3Z,6Z-heneicosadiene
CID 12799834
trans-4S,5S-Epoxy-6Z,9Z-nonadecadiene
CID 11022252

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-ethenyl-3-tridecyloxirane?
The IUPAC name of (2S,3S)-2-ethenyl-3-tridecyloxirane (CID 101145697) is (2S,3S)-2-ethenyl-3-tridecyloxirane.
What is the SMILES notation for (2S,3S)-2-ethenyl-3-tridecyloxirane?
The canonical SMILES for (2S,3S)-2-ethenyl-3-tridecyloxirane is C=C[C@@H]1O[C@H]1CCCCCCCCCCCCC.
What is the InChIKey of (2S,3S)-2-ethenyl-3-tridecyloxirane?
The InChIKey is KGVPZWNYJNCSCS-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H32O/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-16(4-2)18-17/h4,16-17H,2-3,5-15H2,1H3/t16-,17-/m0/s1.
What are the key properties of (2S,3S)-2-ethenyl-3-tridecyloxirane?
(2S,3S)-2-ethenyl-3-tridecyloxirane has a molecular weight of 252.44 g/mol, XLogP of 5.64, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-ethenyl-3-tridecyloxirane is sourced from PubChem (CID 101145697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).