hydroxy octadec-11-eneperoxoate

C18H34O4 — CID 91012578

IUPAChydroxy octadec-11-eneperoxoate
SMILESCCCCCCC=CCCCCCCCCCC(=O)OOO
InChIInChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)21-22-20/h7-8,20H,2-6,9-17H2,1H3
InChIKeyQHXJNSXHBRBCAK-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.97
Rot. Bonds16

About hydroxy octadec-11-eneperoxoate

hydroxy octadec-11-eneperoxoate (PubChem CID 91012578) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is hydroxy octadec-11-eneperoxoate.

Molecular Properties

Compound Namehydroxy octadec-11-eneperoxoate
PubChem CID91012578
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namehydroxy octadec-11-eneperoxoate
SMILESCCCCCCC=CCCCCCCCCCC(=O)OOO
InChIInChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)21-22-20/h7-8,20H,2-6,9-17H2,1H3
InChIKeyQHXJNSXHBRBCAK-UHFFFAOYSA-N
XLogP5.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.97
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'}

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Related Compounds

octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-12-enoate
CID 5364503
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557

Frequently Asked Questions

What is the IUPAC name of hydroxy octadec-11-eneperoxoate?
The IUPAC name of hydroxy octadec-11-eneperoxoate (CID 91012578) is hydroxy octadec-11-eneperoxoate.
What is the SMILES notation for hydroxy octadec-11-eneperoxoate?
The canonical SMILES for hydroxy octadec-11-eneperoxoate is CCCCCCC=CCCCCCCCCCC(=O)OOO.
What is the InChIKey of hydroxy octadec-11-eneperoxoate?
The InChIKey is QHXJNSXHBRBCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)21-22-20/h7-8,20H,2-6,9-17H2,1H3.
What are the key properties of hydroxy octadec-11-eneperoxoate?
hydroxy octadec-11-eneperoxoate has a molecular weight of 314.47 g/mol, XLogP of 5.97, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy octadec-11-eneperoxoate is sourced from PubChem (CID 91012578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).