(9Z,11E,13S)-13-hydroperoxy-17-methoxy-17-oxoheptadeca-9,11-dienoic acid

C18H30O6 — CID 10382764

IUPAC(9Z,11E,13S)-13-hydroperoxy-17-methoxy-17-oxoheptadeca-9,11-dienoic acid
SMILESCOC(=O)CCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO
InChIInChI=1S/C18H30O6/c1-23-18(21)15-11-13-16(24-22)12-9-7-5-3-2-4-6-8-10-14-17(19)20/h5,7,9,12,16,22H,2-4,6,8,10-11,13-15H2,1H3,(H,19,20)/b7-5-,12-9+/t16-/m1/s1
InChIKeyMVMUXKGYHPLAFT-TUXBOHBLSA-N
MW342.43 g/mol
LogP4.12
Rot. Bonds15

About (9Z,11E,13S)-13-hydroperoxy-17-methoxy-17-oxoheptadeca-9,11-dienoic acid

(9Z,11E,13S)-13-hydroperoxy-17-methoxy-17-oxoheptadeca-9,11-dienoic acid (PubChem CID 10382764) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is (9Z,11E,13S)-13-hydroperoxy-17-methoxy-17-oxoheptadeca-9,11-dienoic acid.

Molecular Properties

Compound Name(9Z,11E,13S)-13-hydroperoxy-17-methoxy-17-oxoheptadeca-9,11-dienoic acid
PubChem CID10382764
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name(9Z,11E,13S)-13-hydroperoxy-17-methoxy-17-oxoheptadeca-9,11-dienoic acid
SMILESCOC(=O)CCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO
InChIInChI=1S/C18H30O6/c1-23-18(21)15-11-13-16(24-22)12-9-7-5-3-2-4-6-8-10-14-17(19)20/h5,7,9,12,16,22H,2-4,6,8,10-11,13-15H2,1H3,(H,19,20)/b7-5-,12-9+/t16-/m1/s1
InChIKeyMVMUXKGYHPLAFT-TUXBOHBLSA-N
XLogP4.12
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'polyene', 'substructure': 'N/A'}

Analyze (9Z,11E,13S)-13-hydroperoxy-17-methoxy-17-oxoheptadeca-9,11-dienoic acid with MolForge

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Related Compounds

methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate
CID 90890761
(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
methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
CID 177458070
methyl (Z)-8-hydroperoxyoctadec-9-enoate
CID 13357351
(Z)-16-methoxy-16-oxohexadec-7-enoic acid
CID 156891963
(5S,6E,8E,11E,14E)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid
CID 6526320
(9Z,11E,13S,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
CID 101044248
(9E,11E,15E)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
CID 6440263
(13R)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
CID 71355571

Frequently Asked Questions

What is the IUPAC name of (9Z,11E,13S)-13-hydroperoxy-17-methoxy-17-oxoheptadeca-9,11-dienoic acid?
The IUPAC name of (9Z,11E,13S)-13-hydroperoxy-17-methoxy-17-oxoheptadeca-9,11-dienoic acid (CID 10382764) is (9Z,11E,13S)-13-hydroperoxy-17-methoxy-17-oxoheptadeca-9,11-dienoic acid.
What is the SMILES notation for (9Z,11E,13S)-13-hydroperoxy-17-methoxy-17-oxoheptadeca-9,11-dienoic acid?
The canonical SMILES for (9Z,11E,13S)-13-hydroperoxy-17-methoxy-17-oxoheptadeca-9,11-dienoic acid is COC(=O)CCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO.
What is the InChIKey of (9Z,11E,13S)-13-hydroperoxy-17-methoxy-17-oxoheptadeca-9,11-dienoic acid?
The InChIKey is MVMUXKGYHPLAFT-TUXBOHBLSA-N. The full InChI is InChI=1S/C18H30O6/c1-23-18(21)15-11-13-16(24-22)12-9-7-5-3-2-4-6-8-10-14-17(19)20/h5,7,9,12,16,22H,2-4,6,8,10-11,13-15H2,1H3,(H,19,20)/b7-5-,12-9+/t16-/m1/s1.
What are the key properties of (9Z,11E,13S)-13-hydroperoxy-17-methoxy-17-oxoheptadeca-9,11-dienoic acid?
(9Z,11E,13S)-13-hydroperoxy-17-methoxy-17-oxoheptadeca-9,11-dienoic acid has a molecular weight of 342.43 g/mol, XLogP of 4.12, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,11E,13S)-13-hydroperoxy-17-methoxy-17-oxoheptadeca-9,11-dienoic acid is sourced from PubChem (CID 10382764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).