(9S,11E,13S,15Z)-9,13-dihydroxy-10-oxooctadeca-11,15-dienoic acid

C18H30O5 — CID 122395075

IUPAC(9S,11E,13S,15Z)-9,13-dihydroxy-10-oxooctadeca-11,15-dienoic acid
SMILESCC/C=C\C[C@H](O)/C=C/C(=O)[C@@H](O)CCCCCCCC(=O)O
InChIInChI=1S/C18H30O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h3,7,13-16,19-20H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-/m0/s1
InChIKeyADBAWSSHMGJMIX-LOSLRXRISA-N
MW326.43 g/mol
LogP3.01
Rot. Bonds14

About (9S,11E,13S,15Z)-9,13-dihydroxy-10-oxooctadeca-11,15-dienoic acid

(9S,11E,13S,15Z)-9,13-dihydroxy-10-oxooctadeca-11,15-dienoic acid (PubChem CID 122395075) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is (9S,11E,13S,15Z)-9,13-dihydroxy-10-oxooctadeca-11,15-dienoic acid.

Molecular Properties

Compound Name(9S,11E,13S,15Z)-9,13-dihydroxy-10-oxooctadeca-11,15-dienoic acid
PubChem CID122395075
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name(9S,11E,13S,15Z)-9,13-dihydroxy-10-oxooctadeca-11,15-dienoic acid
SMILESCC/C=C\C[C@H](O)/C=C/C(=O)[C@@H](O)CCCCCCCC(=O)O
InChIInChI=1S/C18H30O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h3,7,13-16,19-20H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-/m0/s1
InChIKeyADBAWSSHMGJMIX-LOSLRXRISA-N
XLogP3.01
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.01
H-Bond Donors ≤ 53
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(11E,15Z)-13-hydroxy-10-oxooctadeca-11,15-dienoic acid
CID 59931979
(10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-11,13,15,19-tetraenoic acid
CID 135226178
(9R,10S,11E,13R,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid
CID 93062009
(11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid
CID 23872026
12-hydroxyheptadec-14-enoic acid
CID 169277009
17-hydroxydocos-19-enoic acid
CID 169277016
(8E,10Z,13Z,15E,19Z)-7,17-dihydroxydocosa-8,10,13,15,19-pentaenoic acid
CID 11588593
(9Z,11E,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid
CID 10469728
(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoic acid
CID 22041877
7,13,20-trihydroxydocosa-8,10,14,16,18-pentaenoic acid
CID 162821627
(10R)-10-hydroxydocosa-7,11,13,16,19-pentaenoic acid
CID 71446611
(8Z,11Z,13E,15S,17Z)-15-hydroxyicosa-8,11,13,17-tetraenoic acid
CID 118042403

Frequently Asked Questions

What is the IUPAC name of (9S,11E,13S,15Z)-9,13-dihydroxy-10-oxooctadeca-11,15-dienoic acid?
The IUPAC name of (9S,11E,13S,15Z)-9,13-dihydroxy-10-oxooctadeca-11,15-dienoic acid (CID 122395075) is (9S,11E,13S,15Z)-9,13-dihydroxy-10-oxooctadeca-11,15-dienoic acid.
What is the SMILES notation for (9S,11E,13S,15Z)-9,13-dihydroxy-10-oxooctadeca-11,15-dienoic acid?
The canonical SMILES for (9S,11E,13S,15Z)-9,13-dihydroxy-10-oxooctadeca-11,15-dienoic acid is CC/C=C\C[C@H](O)/C=C/C(=O)[C@@H](O)CCCCCCCC(=O)O.
What is the InChIKey of (9S,11E,13S,15Z)-9,13-dihydroxy-10-oxooctadeca-11,15-dienoic acid?
The InChIKey is ADBAWSSHMGJMIX-LOSLRXRISA-N. The full InChI is InChI=1S/C18H30O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h3,7,13-16,19-20H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-/m0/s1.
What are the key properties of (9S,11E,13S,15Z)-9,13-dihydroxy-10-oxooctadeca-11,15-dienoic acid?
(9S,11E,13S,15Z)-9,13-dihydroxy-10-oxooctadeca-11,15-dienoic acid has a molecular weight of 326.43 g/mol, XLogP of 3.01, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11E,13S,15Z)-9,13-dihydroxy-10-oxooctadeca-11,15-dienoic acid is sourced from PubChem (CID 122395075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).