12-hydroxy-13-[(2S,4S)-4-hydroxyoxan-2-yl]trideca-6,8,10-trienoic acid

C18H28O5 — CID 170989955

IUPAC12-hydroxy-13-[(2S,4S)-4-hydroxyoxan-2-yl]trideca-6,8,10-trienoic acid
SMILESO=C(O)CCCCC=CC=CC=CC(O)C[C@@H]1C[C@@H](O)CCO1
InChIInChI=1S/C18H28O5/c19-15(13-17-14-16(20)11-12-23-17)9-7-5-3-1-2-4-6-8-10-18(21)22/h1-3,5,7,9,15-17,19-20H,4,6,8,10-14H2,(H,21,22)/t15?,16-,17+/m0/s1
InChIKeyMGBITXFGLQICBA-LRUHZDSUSA-N
MW324.42 g/mol
LogP2.59
Rot. Bonds10

About 12-hydroxy-13-[(2S,4S)-4-hydroxyoxan-2-yl]trideca-6,8,10-trienoic acid

12-hydroxy-13-[(2S,4S)-4-hydroxyoxan-2-yl]trideca-6,8,10-trienoic acid (PubChem CID 170989955) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is 12-hydroxy-13-[(2S,4S)-4-hydroxyoxan-2-yl]trideca-6,8,10-trienoic acid.

Molecular Properties

Compound Name12-hydroxy-13-[(2S,4S)-4-hydroxyoxan-2-yl]trideca-6,8,10-trienoic acid
PubChem CID170989955
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name12-hydroxy-13-[(2S,4S)-4-hydroxyoxan-2-yl]trideca-6,8,10-trienoic acid
SMILESO=C(O)CCCCC=CC=CC=CC(O)C[C@@H]1C[C@@H](O)CCO1
InChIInChI=1S/C18H28O5/c19-15(13-17-14-16(20)11-12-23-17)9-7-5-3-1-2-4-6-8-10-18(21)22/h1-3,5,7,9,15-17,19-20H,4,6,8,10-14H2,(H,21,22)/t15?,16-,17+/m0/s1
InChIKeyMGBITXFGLQICBA-LRUHZDSUSA-N
XLogP2.59
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid
CID 12073778
(9Z,11E,13S)-13-hydroxytetradeca-9,11-dienoic acid
CID 12988295
(6E,8Z,10S)-10-hydroxypentadeca-6,8-dienoic acid
CID 124636388
(9E,11E)-13,13-dimethoxytrideca-9,11-dienoic acid
CID 11011065
(2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenedioic acid
CID 87404974
nonadeca-2,4,6-trienedioic acid
CID 123861344
tetradeca-2,4,6-trienedioic acid
CID 123267309
(2E,4E,6E)-heptadeca-2,4,6-trienedioic acid
CID 87404781
(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid
CID 170924408
(10Z,12E,14R)-14-hydroxynonadeca-10,12-dienoic acid
CID 125480190
(15S)-15-hydroxyicosa-11,13-dienoic acid
CID 6610219
(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoic acid
CID 22041877

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-13-[(2S,4S)-4-hydroxyoxan-2-yl]trideca-6,8,10-trienoic acid?
The IUPAC name of 12-hydroxy-13-[(2S,4S)-4-hydroxyoxan-2-yl]trideca-6,8,10-trienoic acid (CID 170989955) is 12-hydroxy-13-[(2S,4S)-4-hydroxyoxan-2-yl]trideca-6,8,10-trienoic acid.
What is the SMILES notation for 12-hydroxy-13-[(2S,4S)-4-hydroxyoxan-2-yl]trideca-6,8,10-trienoic acid?
The canonical SMILES for 12-hydroxy-13-[(2S,4S)-4-hydroxyoxan-2-yl]trideca-6,8,10-trienoic acid is O=C(O)CCCCC=CC=CC=CC(O)C[C@@H]1C[C@@H](O)CCO1.
What is the InChIKey of 12-hydroxy-13-[(2S,4S)-4-hydroxyoxan-2-yl]trideca-6,8,10-trienoic acid?
The InChIKey is MGBITXFGLQICBA-LRUHZDSUSA-N. The full InChI is InChI=1S/C18H28O5/c19-15(13-17-14-16(20)11-12-23-17)9-7-5-3-1-2-4-6-8-10-18(21)22/h1-3,5,7,9,15-17,19-20H,4,6,8,10-14H2,(H,21,22)/t15?,16-,17+/m0/s1.
What are the key properties of 12-hydroxy-13-[(2S,4S)-4-hydroxyoxan-2-yl]trideca-6,8,10-trienoic acid?
12-hydroxy-13-[(2S,4S)-4-hydroxyoxan-2-yl]trideca-6,8,10-trienoic acid has a molecular weight of 324.42 g/mol, XLogP of 2.59, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-13-[(2S,4S)-4-hydroxyoxan-2-yl]trideca-6,8,10-trienoic acid is sourced from PubChem (CID 170989955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).