2-butyl-3-pentadecyloxirane-2-carboxylic acid

C22H42O3 — CID 22078452

IUPAC2-butyl-3-pentadecyloxirane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC1OC1(CCCC)C(=O)O
InChIInChI=1S/C22H42O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22(25-20,21(23)24)19-6-4-2/h20H,3-19H2,1-2H3,(H,23,24)
InChIKeyLBTBVUUEWKVHKJ-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.88
Rot. Bonds18

About 2-butyl-3-pentadecyloxirane-2-carboxylic acid

2-butyl-3-pentadecyloxirane-2-carboxylic acid (PubChem CID 22078452) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is 2-butyl-3-pentadecyloxirane-2-carboxylic acid.

Molecular Properties

Compound Name2-butyl-3-pentadecyloxirane-2-carboxylic acid
PubChem CID22078452
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name2-butyl-3-pentadecyloxirane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC1OC1(CCCC)C(=O)O
InChIInChI=1S/C22H42O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22(25-20,21(23)24)19-6-4-2/h20H,3-19H2,1-2H3,(H,23,24)
InChIKeyLBTBVUUEWKVHKJ-UHFFFAOYSA-N
XLogP6.88
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-octyl-2-(2-octyl-3-pentadecyloxirane-2-carbonyl)octadecanoic acid
CID 166007611
2-hydroxy-3-nonyloxirane-2-carboxylic acid
CID 141294502
3-hexadecyloxirane-2,2-diol
CID 18949694
(3-hexyl-2-methyloxiran-2-yl)methanol
CID 86024137
2,5-dioctyl-1,4-dioxaspiro[2.2]pentane
CID 22957637
2-[9-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)nonyl]-4,4-dimethyl-1,3-dioxetane-2-carboxylic acid
CID 67840140
3-heptyl-2-methyloxiran-2-amine
CID 74220849
ethyl 4-[(2R,3S)-3-decyl-2-(hydroxymethyl)oxiran-2-yl]butanoate
CID 11393314
N-ethyl-3-methyl-2-tetradecyloxirane-2-carboxamide
CID 20511389
2,3,4,5-tetrabutyl-3H-furan-2-carboxylic acid
CID 175074753
methyl 11-(3-hydroxy-3-pentyloxiran-2-yl)undecanoate
CID 22404587
2-hexyl-5-methyl-1,3-dioxane-5-carboxylic acid
CID 3477078

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-pentadecyloxirane-2-carboxylic acid?
The IUPAC name of 2-butyl-3-pentadecyloxirane-2-carboxylic acid (CID 22078452) is 2-butyl-3-pentadecyloxirane-2-carboxylic acid.
What is the SMILES notation for 2-butyl-3-pentadecyloxirane-2-carboxylic acid?
The canonical SMILES for 2-butyl-3-pentadecyloxirane-2-carboxylic acid is CCCCCCCCCCCCCCCC1OC1(CCCC)C(=O)O.
What is the InChIKey of 2-butyl-3-pentadecyloxirane-2-carboxylic acid?
The InChIKey is LBTBVUUEWKVHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22(25-20,21(23)24)19-6-4-2/h20H,3-19H2,1-2H3,(H,23,24).
What are the key properties of 2-butyl-3-pentadecyloxirane-2-carboxylic acid?
2-butyl-3-pentadecyloxirane-2-carboxylic acid has a molecular weight of 354.58 g/mol, XLogP of 6.88, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-pentadecyloxirane-2-carboxylic acid is sourced from PubChem (CID 22078452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).