8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid

C18H32O4 — CID 140991334

IUPAC8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid
SMILESCCCCC/C=C\CC1OC1CCCCCCCC(=O)OO
InChIInChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)22-20/h7,10,16-17,20H,2-6,8-9,11-15H2,1H3/b10-7-
InChIKeyVEVAGAMQHJVVCO-YFHOEESVSA-N
MW312.45 g/mol
LogP5.03
Rot. Bonds14

About 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid

8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid (PubChem CID 140991334) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid.

Molecular Properties

Compound Name8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid
PubChem CID140991334
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid
SMILESCCCCC/C=C\CC1OC1CCCCCCCC(=O)OO
InChIInChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)22-20/h7,10,16-17,20H,2-6,8-9,11-15H2,1H3/b10-7-
InChIKeyVEVAGAMQHJVVCO-YFHOEESVSA-N
XLogP5.03
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(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
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 5356421
[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] henicosanoate
CID 157004660
[(2S)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate
CID 157002835
[(2R)-2-hydroxy-3-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] dodecanoate
CID 157002834
(2R,3R)-2-[(Z)-dec-2-enyl]-3-pentyloxirane
CID 100991956
(2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane
CID 100991951
8-(3-oct-2-enyloxiran-2-yl)-2-oxooctanoic acid
CID 87187815
1,3-dioxan-5-yl 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate
CID 177266056
[(2R)-2,3-dihydroxypropyl] 11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoate
CID 162873724

Frequently Asked Questions

What is the IUPAC name of 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid?
The IUPAC name of 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid (CID 140991334) is 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid.
What is the SMILES notation for 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid?
The canonical SMILES for 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid is CCCCC/C=C\CC1OC1CCCCCCCC(=O)OO.
What is the InChIKey of 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid?
The InChIKey is VEVAGAMQHJVVCO-YFHOEESVSA-N. The full InChI is InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)22-20/h7,10,16-17,20H,2-6,8-9,11-15H2,1H3/b10-7-.
What are the key properties of 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid?
8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid has a molecular weight of 312.45 g/mol, XLogP of 5.03, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octaneperoxoic acid is sourced from PubChem (CID 140991334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).