(2S,3S)-2-[(1Z,4Z)-deca-1,4-dienyl]-3-nonyloxirane

C21H38O — CID 10494907

IUPAC(2S,3S)-2-[(1Z,4Z)-deca-1,4-dienyl]-3-nonyloxirane
SMILESCCCCC/C=C\C/C=C\[C@@H]1O[C@H]1CCCCCCCCC
InChIInChI=1S/C21H38O/c1-3-5-7-9-11-13-15-17-19-21-20(22-21)18-16-14-12-10-8-6-4-2/h11,13,17,19-21H,3-10,12,14-16,18H2,1-2H3/b13-11-,19-17-/t20-,21-/m0/s1
InChIKeyAZNAATMZDDJQSS-SCMRAZOXSA-N
MW306.53 g/mol
LogP6.98
Rot. Bonds15

About (2S,3S)-2-[(1Z,4Z)-deca-1,4-dienyl]-3-nonyloxirane

(2S,3S)-2-[(1Z,4Z)-deca-1,4-dienyl]-3-nonyloxirane (PubChem CID 10494907) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is (2S,3S)-2-[(1Z,4Z)-deca-1,4-dienyl]-3-nonyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-[(1Z,4Z)-deca-1,4-dienyl]-3-nonyloxirane
PubChem CID10494907
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name(2S,3S)-2-[(1Z,4Z)-deca-1,4-dienyl]-3-nonyloxirane
SMILESCCCCC/C=C\C/C=C\[C@@H]1O[C@H]1CCCCCCCCC
InChIInChI=1S/C21H38O/c1-3-5-7-9-11-13-15-17-19-21-20(22-21)18-16-14-12-10-8-6-4-2/h11,13,17,19-21H,3-10,12,14-16,18H2,1-2H3/b13-11-,19-17-/t20-,21-/m0/s1
InChIKeyAZNAATMZDDJQSS-SCMRAZOXSA-N
XLogP6.98
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.98
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,3S)-2-[(1Z,4Z)-deca-1,4-dienyl]-3-nonyloxirane?
The IUPAC name of (2S,3S)-2-[(1Z,4Z)-deca-1,4-dienyl]-3-nonyloxirane (CID 10494907) is (2S,3S)-2-[(1Z,4Z)-deca-1,4-dienyl]-3-nonyloxirane.
What is the SMILES notation for (2S,3S)-2-[(1Z,4Z)-deca-1,4-dienyl]-3-nonyloxirane?
The canonical SMILES for (2S,3S)-2-[(1Z,4Z)-deca-1,4-dienyl]-3-nonyloxirane is CCCCC/C=C\C/C=C\[C@@H]1O[C@H]1CCCCCCCCC.
What is the InChIKey of (2S,3S)-2-[(1Z,4Z)-deca-1,4-dienyl]-3-nonyloxirane?
The InChIKey is AZNAATMZDDJQSS-SCMRAZOXSA-N. The full InChI is InChI=1S/C21H38O/c1-3-5-7-9-11-13-15-17-19-21-20(22-21)18-16-14-12-10-8-6-4-2/h11,13,17,19-21H,3-10,12,14-16,18H2,1-2H3/b13-11-,19-17-/t20-,21-/m0/s1.
What are the key properties of (2S,3S)-2-[(1Z,4Z)-deca-1,4-dienyl]-3-nonyloxirane?
(2S,3S)-2-[(1Z,4Z)-deca-1,4-dienyl]-3-nonyloxirane has a molecular weight of 306.53 g/mol, XLogP of 6.98, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(1Z,4Z)-deca-1,4-dienyl]-3-nonyloxirane is sourced from PubChem (CID 10494907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).