5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid

C18H34O3 — CID 656738

IUPAC5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
SMILESCCCCCCCCCCC[C@@H]1O[C@@H]1CCCCC(=O)O
InChIInChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m0/s1
InChIKeyPVMIAUUBHIBDJY-DLBZAZTESA-N
MW298.47 g/mol
LogP5.32
Rot. Bonds15

About 5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid

5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid (PubChem CID 656738) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
PubChem CID656738
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
SMILESCCCCCCCCCCC[C@@H]1O[C@@H]1CCCCC(=O)O
InChIInChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m0/s1
InChIKeyPVMIAUUBHIBDJY-DLBZAZTESA-N
XLogP5.32
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.32
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

9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid
CID 87164539
17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid
CID 118711036
18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid
CID 118711037
8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid
CID 88778431
(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
tetrakis(heptanoic acid);iron
CID 163272777
1-(3-pentyloxiran-2-yl)undecan-3-one
CID 88800789
2,2-dibutyl-6-[3-[2-[3-(5-carboxypentyl)oxiran-2-yl]ethyl]oxiran-2-yl]hexanoic acid
CID 54531231

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid?
The IUPAC name of 5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid (CID 656738) is 5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid?
The canonical SMILES for 5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid is CCCCCCCCCCC[C@@H]1O[C@@H]1CCCCC(=O)O.
What is the InChIKey of 5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid?
The InChIKey is PVMIAUUBHIBDJY-DLBZAZTESA-N. The full InChI is InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m0/s1.
What are the key properties of 5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid?
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid has a molecular weight of 298.47 g/mol, XLogP of 5.32, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid is sourced from PubChem (CID 656738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).