(E)-9-hydroperoxyoctadec-10-en-12-ynoic acid

C18H30O4 — CID 131850370

IUPAC(E)-9-hydroperoxyoctadec-10-en-12-ynoic acid
SMILESCCCCCC#C/C=C/C(CCCCCCCC(=O)O)OO
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b14-11+
InChIKeyGFVITTBUOLWOQR-SDNWHVSQSA-N
MW310.43 g/mol
LogP4.80
Rot. Bonds13

About (E)-9-hydroperoxyoctadec-10-en-12-ynoic acid

(E)-9-hydroperoxyoctadec-10-en-12-ynoic acid (PubChem CID 131850370) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (E)-9-hydroperoxyoctadec-10-en-12-ynoic acid.

Molecular Properties

Compound Name(E)-9-hydroperoxyoctadec-10-en-12-ynoic acid
PubChem CID131850370
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(E)-9-hydroperoxyoctadec-10-en-12-ynoic acid
SMILESCCCCCC#C/C=C/C(CCCCCCCC(=O)O)OO
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b14-11+
InChIKeyGFVITTBUOLWOQR-SDNWHVSQSA-N
XLogP4.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(9Z,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
CID 88541975
(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid
CID 5280720
(10Z,12E)-9-hydroperoxyoctadeca-10,12-dienoic acid
CID 102326256
13-hydroperoxyoctadeca-9,11-dienoic acid
CID 1426
dotriacont-13-ynoic acid
CID 16654690
docosa-7,15-diynoic acid
CID 87546312
pentacos-6-ynoic acid
CID 71542375
dodec-6-ynoic acid
CID 5312609
9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid
CID 71375047
13-hydroperoxyoctadecanoic acid
CID 86209099
hexacosa-11,13-diynoic acid
CID 71349846
pentacosa-6,8-diynoic acid
CID 101012403

Frequently Asked Questions

What is the IUPAC name of (E)-9-hydroperoxyoctadec-10-en-12-ynoic acid?
The IUPAC name of (E)-9-hydroperoxyoctadec-10-en-12-ynoic acid (CID 131850370) is (E)-9-hydroperoxyoctadec-10-en-12-ynoic acid.
What is the SMILES notation for (E)-9-hydroperoxyoctadec-10-en-12-ynoic acid?
The canonical SMILES for (E)-9-hydroperoxyoctadec-10-en-12-ynoic acid is CCCCCC#C/C=C/C(CCCCCCCC(=O)O)OO.
What is the InChIKey of (E)-9-hydroperoxyoctadec-10-en-12-ynoic acid?
The InChIKey is GFVITTBUOLWOQR-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b14-11+.
What are the key properties of (E)-9-hydroperoxyoctadec-10-en-12-ynoic acid?
(E)-9-hydroperoxyoctadec-10-en-12-ynoic acid has a molecular weight of 310.43 g/mol, XLogP of 4.80, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-hydroperoxyoctadec-10-en-12-ynoic acid is sourced from PubChem (CID 131850370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).