18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid

C22H42O3 — CID 118711037

IUPAC18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid
SMILESCC[C@@H]1O[C@@H]1CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H42O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h20-21H,2-19H2,1H3,(H,23,24)/t20-,21+/m0/s1
InChIKeyRPTOORLKFHJFKX-LEWJYISDSA-N
MW354.58 g/mol
LogP6.88
Rot. Bonds19

About 18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid

18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid (PubChem CID 118711037) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is 18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid.

Molecular Properties

Compound Name18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid
PubChem CID118711037
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid
SMILESCC[C@@H]1O[C@@H]1CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H42O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h20-21H,2-19H2,1H3,(H,23,24)/t20-,21+/m0/s1
InChIKeyRPTOORLKFHJFKX-LEWJYISDSA-N
XLogP6.88
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
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

17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid
CID 118711036
8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid
CID 87164539
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid
CID 88778431
methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate
CID 53309116
10-(3-methyloxiran-2-yl)decanoic acid
CID 141449209
(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid
CID 100914604
ethane-1,2-diol;3-(3-ethyloxiran-2-yl)propanoic acid
CID 174940719
(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid
CID 35026353

Frequently Asked Questions

What is the IUPAC name of 18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid?
The IUPAC name of 18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid (CID 118711037) is 18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid.
What is the SMILES notation for 18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid?
The canonical SMILES for 18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid is CC[C@@H]1O[C@@H]1CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid?
The InChIKey is RPTOORLKFHJFKX-LEWJYISDSA-N. The full InChI is InChI=1S/C22H42O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h20-21H,2-19H2,1H3,(H,23,24)/t20-,21+/m0/s1.
What are the key properties of 18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid?
18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid has a molecular weight of 354.58 g/mol, XLogP of 6.88, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid is sourced from PubChem (CID 118711037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).