17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid

C21H40O3 — CID 118711036

IUPAC17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid
SMILESCC[C@H]1O[C@H]1CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C21H40O3/c1-2-19-20(24-19)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21(22)23/h19-20H,2-18H2,1H3,(H,22,23)/t19-,20+/m1/s1
InChIKeyVMXAHVBGVBSVBN-UXHICEINSA-N
MW340.55 g/mol
LogP6.49
Rot. Bonds18

About 17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid

17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid (PubChem CID 118711036) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is 17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid.

Molecular Properties

Compound Name17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid
PubChem CID118711036
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid
SMILESCC[C@H]1O[C@H]1CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C21H40O3/c1-2-19-20(24-19)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21(22)23/h19-20H,2-18H2,1H3,(H,22,23)/t19-,20+/m1/s1
InChIKeyVMXAHVBGVBSVBN-UXHICEINSA-N
XLogP6.49
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 56.49
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

18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid
CID 118711037
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 17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid?
The IUPAC name of 17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid (CID 118711036) is 17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid.
What is the SMILES notation for 17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid?
The canonical SMILES for 17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid is CC[C@H]1O[C@H]1CCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid?
The InChIKey is VMXAHVBGVBSVBN-UXHICEINSA-N. The full InChI is InChI=1S/C21H40O3/c1-2-19-20(24-19)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21(22)23/h19-20H,2-18H2,1H3,(H,22,23)/t19-,20+/m1/s1.
What are the key properties of 17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid?
17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid has a molecular weight of 340.55 g/mol, XLogP of 6.49, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid is sourced from PubChem (CID 118711036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).