13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid

C20H36O3 — CID 87776221

IUPAC13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid
SMILESCCCCC[C@H]1O[C@H]1CCCCCCCCCCC=CC(=O)O
InChIInChI=1S/C20H36O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h14,17-19H,2-13,15-16H2,1H3,(H,21,22)/t18-,19+/m1/s1
InChIKeyIFPRAOUXAIAJCI-MOPGFXCFSA-N
MW324.50 g/mol
LogP5.88
Rot. Bonds16

About 13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid

13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid (PubChem CID 87776221) has the molecular formula C20H36O3 and a molecular weight of 324.50 g/mol. Its IUPAC name is 13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid.

Molecular Properties

Compound Name13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid
PubChem CID87776221
Molecular FormulaC20H36O3
Molecular Weight324.50 g/mol
Exact Mass324.27
IUPAC Name13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid
SMILESCCCCC[C@H]1O[C@H]1CCCCCCCCCCC=CC(=O)O
InChIInChI=1S/C20H36O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h14,17-19H,2-13,15-16H2,1H3,(H,21,22)/t18-,19+/m1/s1
InChIKeyIFPRAOUXAIAJCI-MOPGFXCFSA-N
XLogP5.88
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.50
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6E)-11-(3-pentyloxiran-2-yl)undeca-2,4,6-trienoic acid
CID 87347031
undec-2-enoic acid
CID 519180
iron;(E)-oct-2-enoic acid
CID 89456364
(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
icosa-2,11-dienoic acid
CID 54537818
bis(heptadec-2-enoic acid);zinc
CID 172555643
icosa-2,12-dienoic acid
CID 174301675
copper;heptadec-2-enoic acid
CID 174878538
octadec-2-enoic acid;hydrochloride
CID 175477245
alumane;hexadec-2-enoic acid
CID 174818671
(Z)-oct-2-enoic acid
CID 5282713

Frequently Asked Questions

What is the IUPAC name of 13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid?
The IUPAC name of 13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid (CID 87776221) is 13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid.
What is the SMILES notation for 13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid?
The canonical SMILES for 13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid is CCCCC[C@H]1O[C@H]1CCCCCCCCCCC=CC(=O)O.
What is the InChIKey of 13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid?
The InChIKey is IFPRAOUXAIAJCI-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H36O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h14,17-19H,2-13,15-16H2,1H3,(H,21,22)/t18-,19+/m1/s1.
What are the key properties of 13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid?
13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid has a molecular weight of 324.50 g/mol, XLogP of 5.88, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid is sourced from PubChem (CID 87776221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).