8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid

C18H30O4 — CID 87187815

IUPAC8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid
SMILESCCCCCC=CCC1OC1CCCCCCC(=O)C(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-10-13-16-17(22-16)14-11-8-7-9-12-15(19)18(20)21/h6,10,16-17H,2-5,7-9,11-14H2,1H3,(H,20,21)
InChIKeyQMOQGMLEURZGSI-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.27
Rot. Bonds14

About 8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid

8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid (PubChem CID 87187815) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid.

Molecular Properties

Compound Name8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid
PubChem CID87187815
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid
SMILESCCCCCC=CCC1OC1CCCCCCC(=O)C(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-10-13-16-17(22-16)14-11-8-7-9-12-15(19)18(20)21/h6,10,16-17H,2-5,7-9,11-14H2,1H3,(H,20,21)
InChIKeyQMOQGMLEURZGSI-UHFFFAOYSA-N
XLogP4.27
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 5356421
(2R,3R)-2-[(Z)-dec-2-enyl]-3-pentyloxirane
CID 100991956
(2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane
CID 100991951
(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid
CID 140991334
[(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoyl]oxymethyl (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoate
CID 88567199
ethyl 11-(3-pentyloxiran-2-yl)undec-9-enoate
CID 163075251
ethyl (Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
CID 163075252
4-[3-[(2Z,5Z,8Z)-pentadeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
CID 139362465
(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid
CID 35026353
N-(2-amino-2-oxoethyl)-11-(3-pentyloxiran-2-yl)undec-9-enamide
CID 87986994
(7Z,10Z)-12-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]dodeca-7,10-dienoic acid
CID 171042983

Frequently Asked Questions

What is the IUPAC name of 8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid?
The IUPAC name of 8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid (CID 87187815) is 8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid.
What is the SMILES notation for 8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid?
The canonical SMILES for 8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid is CCCCCC=CCC1OC1CCCCCCC(=O)C(=O)O.
What is the InChIKey of 8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid?
The InChIKey is QMOQGMLEURZGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-4-5-6-10-13-16-17(22-16)14-11-8-7-9-12-15(19)18(20)21/h6,10,16-17H,2-5,7-9,11-14H2,1H3,(H,20,21).
What are the key properties of 8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid?
8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid has a molecular weight of 310.43 g/mol, XLogP of 4.27, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid is sourced from PubChem (CID 87187815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).