(E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid

C18H32O3 — CID 6441745

IUPAC(E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid
SMILESCCCCCCC1OC1/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C18H32O3/c1-2-3-4-10-13-16-17(21-16)14-11-8-6-5-7-9-12-15-18(19)20/h11,14,16-17H,2-10,12-13,15H2,1H3,(H,19,20)/b14-11+
InChIKeyNCBVCZKRENJKAR-SDNWHVSQSA-N
MW296.45 g/mol
LogP5.10
Rot. Bonds14

About (E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid

(E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid (PubChem CID 6441745) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is (E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid.

Molecular Properties

Compound Name(E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid
PubChem CID6441745
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name(E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid
SMILESCCCCCCC1OC1/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C18H32O3/c1-2-3-4-10-13-16-17(21-16)14-11-8-6-5-7-9-12-15-18(19)20/h11,14,16-17H,2-10,12-13,15H2,1H3,(H,19,20)/b14-11+
InChIKeyNCBVCZKRENJKAR-SDNWHVSQSA-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

sodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid
CID 173420719
(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
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
12-(3-butyloxiran-2-yl)dodec-9-enoic acid
CID 142998968
(5Z,8Z,12E)-11-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,12-trienoic acid
CID 11954058
9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid
CID 71375047
tetradec-8-enoic acid
CID 54338786
docos-14-enoic acid
CID 54090186

Frequently Asked Questions

What is the IUPAC name of (E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid?
The IUPAC name of (E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid (CID 6441745) is (E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid.
What is the SMILES notation for (E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid?
The canonical SMILES for (E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid is CCCCCCC1OC1/C=C/CCCCCCCC(=O)O.
What is the InChIKey of (E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid?
The InChIKey is NCBVCZKRENJKAR-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H32O3/c1-2-3-4-10-13-16-17(21-16)14-11-8-6-5-7-9-12-15-18(19)20/h11,14,16-17H,2-10,12-13,15H2,1H3,(H,19,20)/b14-11+.
What are the key properties of (E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid?
(E)-10-(3-hexyloxiran-2-yl)dec-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 (E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid is sourced from PubChem (CID 6441745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).