8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid

C18H34O4 — CID 88778431

IUPAC8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid
SMILESCCCCCC[C@@H](O)CC1OC1CCCCCCCC(=O)O
InChIInChI=1S/C18H34O4/c1-2-3-4-8-11-15(19)14-17-16(22-17)12-9-6-5-7-10-13-18(20)21/h15-17,19H,2-14H2,1H3,(H,20,21)/t15-,16?,17?/m1/s1
InChIKeyYKVUWOJSBYPADP-KLAILNCOSA-N
MW314.47 g/mol
LogP4.29
Rot. Bonds15

About 8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid

8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid (PubChem CID 88778431) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid.

Molecular Properties

Compound Name8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid
PubChem CID88778431
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid
SMILESCCCCCC[C@@H](O)CC1OC1CCCCCCCC(=O)O
InChIInChI=1S/C18H34O4/c1-2-3-4-8-11-15(19)14-17-16(22-17)12-9-6-5-7-10-13-18(20)21/h15-17,19H,2-14H2,1H3,(H,20,21)/t15-,16?,17?/m1/s1
InChIKeyYKVUWOJSBYPADP-KLAILNCOSA-N
XLogP4.29
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid
CID 118711036
18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid
CID 118711037
14-hydroxypentacosanoic acid
CID 169276940
12-hydroxyheptadecanoic acid
CID 15110021
9-hydroxytriacontanoic acid
CID 169277258
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603

Frequently Asked Questions

What is the IUPAC name of 8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid?
The IUPAC name of 8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid (CID 88778431) is 8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid.
What is the SMILES notation for 8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid?
The canonical SMILES for 8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid is CCCCCC[C@@H](O)CC1OC1CCCCCCCC(=O)O.
What is the InChIKey of 8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid?
The InChIKey is YKVUWOJSBYPADP-KLAILNCOSA-N. The full InChI is InChI=1S/C18H34O4/c1-2-3-4-8-11-15(19)14-17-16(22-17)12-9-6-5-7-10-13-18(20)21/h15-17,19H,2-14H2,1H3,(H,20,21)/t15-,16?,17?/m1/s1.
What are the key properties of 8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid?
8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid has a molecular weight of 314.47 g/mol, XLogP of 4.29, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid is sourced from PubChem (CID 88778431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).