12-(3-butyloxiran-2-yl)dodec-9-enoic acid

C18H32O3 — CID 142998968

IUPAC12-(3-butyloxiran-2-yl)dodec-9-enoic acid
SMILESCCCCC1OC1CCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H32O3/c1-2-3-13-16-17(21-16)14-11-9-7-5-4-6-8-10-12-15-18(19)20/h7,9,16-17H,2-6,8,10-15H2,1H3,(H,19,20)
InChIKeyJJBWCFZFRXUGEF-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.10
Rot. Bonds14

About 12-(3-butyloxiran-2-yl)dodec-9-enoic acid

12-(3-butyloxiran-2-yl)dodec-9-enoic acid (PubChem CID 142998968) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is 12-(3-butyloxiran-2-yl)dodec-9-enoic acid.

Molecular Properties

Compound Name12-(3-butyloxiran-2-yl)dodec-9-enoic acid
PubChem CID142998968
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name12-(3-butyloxiran-2-yl)dodec-9-enoic acid
SMILESCCCCC1OC1CCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H32O3/c1-2-3-13-16-17(21-16)14-11-9-7-5-4-6-8-10-12-15-18(19)20/h7,9,16-17H,2-6,8,10-15H2,1H3,(H,19,20)
InChIKeyJJBWCFZFRXUGEF-UHFFFAOYSA-N
XLogP5.10
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid
CID 35026353
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 5356421
9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
CID 139362465
(6Z,10Z)-octadeca-6,10-dienoic acid
CID 87830087
iron;(Z)-octadec-13-enoic acid
CID 175306655
cobalt;iron;(Z)-octadec-9-enoic acid
CID 87212022
copper;iron;(Z)-octadec-9-enoic acid
CID 174924347
(E)-nonadec-14-enoic acid
CID 101410255

Frequently Asked Questions

What is the IUPAC name of 12-(3-butyloxiran-2-yl)dodec-9-enoic acid?
The IUPAC name of 12-(3-butyloxiran-2-yl)dodec-9-enoic acid (CID 142998968) is 12-(3-butyloxiran-2-yl)dodec-9-enoic acid.
What is the SMILES notation for 12-(3-butyloxiran-2-yl)dodec-9-enoic acid?
The canonical SMILES for 12-(3-butyloxiran-2-yl)dodec-9-enoic acid is CCCCC1OC1CCC=CCCCCCCCC(=O)O.
What is the InChIKey of 12-(3-butyloxiran-2-yl)dodec-9-enoic acid?
The InChIKey is JJBWCFZFRXUGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-2-3-13-16-17(21-16)14-11-9-7-5-4-6-8-10-12-15-18(19)20/h7,9,16-17H,2-6,8,10-15H2,1H3,(H,19,20).
What are the key properties of 12-(3-butyloxiran-2-yl)dodec-9-enoic acid?
12-(3-butyloxiran-2-yl)dodec-9-enoic acid has a molecular weight of 296.45 g/mol, XLogP of 5.10, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-butyloxiran-2-yl)dodec-9-enoic acid is sourced from PubChem (CID 142998968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).