[(Z)-12-(oxiran-2-yl)dodec-11-enyl] acetate

C16H28O3 — CID 5363633

IUPAC[(Z)-12-(oxiran-2-yl)dodec-11-enyl] acetate
SMILESCC(=O)OCCCCCCCCCC/C=C\C1CO1
InChIInChI=1S/C16H28O3/c1-15(17)18-13-11-9-7-5-3-2-4-6-8-10-12-16-14-19-16/h10,12,16H,2-9,11,13-14H2,1H3/b12-10-
InChIKeySSNSHVODQWMOJI-BENRWUELSA-N
MW268.40 g/mol
LogP4.02
Rot. Bonds12

About [(Z)-12-(oxiran-2-yl)dodec-11-enyl] acetate

[(Z)-12-(oxiran-2-yl)dodec-11-enyl] acetate (PubChem CID 5363633) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is [(Z)-12-(oxiran-2-yl)dodec-11-enyl] acetate.

Molecular Properties

Compound Name[(Z)-12-(oxiran-2-yl)dodec-11-enyl] acetate
PubChem CID5363633
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name[(Z)-12-(oxiran-2-yl)dodec-11-enyl] acetate
SMILESCC(=O)OCCCCCCCCCC/C=C\C1CO1
InChIInChI=1S/C16H28O3/c1-15(17)18-13-11-9-7-5-3-2-4-6-8-10-12-16-14-19-16/h10,12,16H,2-9,11,13-14H2,1H3/b12-10-
InChIKeySSNSHVODQWMOJI-BENRWUELSA-N
XLogP4.02
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
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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Related Compounds

(+-)-Massoia lactone
CID 39914
Massoia Lactone
CID 642793
5-HYDROXY-2-DODECENOIC ACID delta-LACTONE
CID 61834
5-hexylfuran-2(5H)-one
CID 102833
1-Nonen-3-ol, 3-acetate
CID 169364
Mueggelone
CID 10266359
Ginsenoyne F
CID 15725812
Gloeolactone
CID 10589748
5-Octyl-2(5H)-furanone
CID 86623
1-Decen-3-ol, 3-acetate
CID 92618
14,15-Lta4
CID 52921883
(6R)-6-Nonyl-5,6-dihydro-2H-pyran-2-one
CID 11629959

Frequently Asked Questions

What is the IUPAC name of [(Z)-12-(oxiran-2-yl)dodec-11-enyl] acetate?
The IUPAC name of [(Z)-12-(oxiran-2-yl)dodec-11-enyl] acetate (CID 5363633) is [(Z)-12-(oxiran-2-yl)dodec-11-enyl] acetate.
What is the SMILES notation for [(Z)-12-(oxiran-2-yl)dodec-11-enyl] acetate?
The canonical SMILES for [(Z)-12-(oxiran-2-yl)dodec-11-enyl] acetate is CC(=O)OCCCCCCCCCC/C=C\C1CO1.
What is the InChIKey of [(Z)-12-(oxiran-2-yl)dodec-11-enyl] acetate?
The InChIKey is SSNSHVODQWMOJI-BENRWUELSA-N. The full InChI is InChI=1S/C16H28O3/c1-15(17)18-13-11-9-7-5-3-2-4-6-8-10-12-16-14-19-16/h10,12,16H,2-9,11,13-14H2,1H3/b12-10-.
What are the key properties of [(Z)-12-(oxiran-2-yl)dodec-11-enyl] acetate?
[(Z)-12-(oxiran-2-yl)dodec-11-enyl] acetate has a molecular weight of 268.40 g/mol, XLogP of 4.02, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-12-(oxiran-2-yl)dodec-11-enyl] acetate is sourced from PubChem (CID 5363633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).