(2S,3R)-2-[(Z)-oct-2-enyl]-3-undecyloxirane

C21H40O — CID 11809018

IUPAC(2S,3R)-2-[(Z)-oct-2-enyl]-3-undecyloxirane
SMILESCCCCC/C=C\C[C@@H]1O[C@@H]1CCCCCCCCCCC
InChIInChI=1S/C21H40O/c1-3-5-7-9-11-12-13-15-17-19-21-20(22-21)18-16-14-10-8-6-4-2/h14,16,20-21H,3-13,15,17-19H2,1-2H3/b16-14-/t20-,21+/m0/s1
InChIKeyFUYHMWQJTBTPIW-NWXHSOSZSA-N
MW308.55 g/mol
LogP7.20
Rot. Bonds16

About (2S,3R)-2-[(Z)-oct-2-enyl]-3-undecyloxirane

(2S,3R)-2-[(Z)-oct-2-enyl]-3-undecyloxirane (PubChem CID 11809018) has the molecular formula C21H40O and a molecular weight of 308.55 g/mol. Its IUPAC name is (2S,3R)-2-[(Z)-oct-2-enyl]-3-undecyloxirane.

Molecular Properties

Compound Name(2S,3R)-2-[(Z)-oct-2-enyl]-3-undecyloxirane
PubChem CID11809018
Molecular FormulaC21H40O
Molecular Weight308.55 g/mol
Exact Mass308.31
IUPAC Name(2S,3R)-2-[(Z)-oct-2-enyl]-3-undecyloxirane
SMILESCCCCC/C=C\C[C@@H]1O[C@@H]1CCCCCCCCCCC
InChIInChI=1S/C21H40O/c1-3-5-7-9-11-12-13-15-17-19-21-20(22-21)18-16-14-10-8-6-4-2/h14,16,20-21H,3-13,15,17-19H2,1-2H3/b16-14-/t20-,21+/m0/s1
InChIKeyFUYHMWQJTBTPIW-NWXHSOSZSA-N
XLogP7.20
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 57.20
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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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(Z)-oct-2-enyl]-3-undecyloxirane?
The IUPAC name of (2S,3R)-2-[(Z)-oct-2-enyl]-3-undecyloxirane (CID 11809018) is (2S,3R)-2-[(Z)-oct-2-enyl]-3-undecyloxirane.
What is the SMILES notation for (2S,3R)-2-[(Z)-oct-2-enyl]-3-undecyloxirane?
The canonical SMILES for (2S,3R)-2-[(Z)-oct-2-enyl]-3-undecyloxirane is CCCCC/C=C\C[C@@H]1O[C@@H]1CCCCCCCCCCC.
What is the InChIKey of (2S,3R)-2-[(Z)-oct-2-enyl]-3-undecyloxirane?
The InChIKey is FUYHMWQJTBTPIW-NWXHSOSZSA-N. The full InChI is InChI=1S/C21H40O/c1-3-5-7-9-11-12-13-15-17-19-21-20(22-21)18-16-14-10-8-6-4-2/h14,16,20-21H,3-13,15,17-19H2,1-2H3/b16-14-/t20-,21+/m0/s1.
What are the key properties of (2S,3R)-2-[(Z)-oct-2-enyl]-3-undecyloxirane?
(2S,3R)-2-[(Z)-oct-2-enyl]-3-undecyloxirane has a molecular weight of 308.55 g/mol, XLogP of 7.20, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(Z)-oct-2-enyl]-3-undecyloxirane is sourced from PubChem (CID 11809018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).