(E)-9,10-dihydroxy-8-oxooctadec-12-enoic acid

C18H32O5 — CID 131752865

IUPAC(E)-9,10-dihydroxy-8-oxooctadec-12-enoic acid
SMILESCCCCC/C=C/CC(O)C(O)C(=O)CCCCCCC(=O)O
InChIInChI=1S/C18H32O5/c1-2-3-4-5-6-9-12-15(19)18(23)16(20)13-10-7-8-11-14-17(21)22/h6,9,15,18-19,23H,2-5,7-8,10-14H2,1H3,(H,21,22)/b9-6+
InChIKeyNIOKCFABUMZUDL-RMKNXTFCSA-N
MW328.45 g/mol
LogP3.23
Rot. Bonds15

About (E)-9,10-dihydroxy-8-oxooctadec-12-enoic acid

(E)-9,10-dihydroxy-8-oxooctadec-12-enoic acid (PubChem CID 131752865) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is (E)-9,10-dihydroxy-8-oxooctadec-12-enoic acid.

Molecular Properties

Compound Name(E)-9,10-dihydroxy-8-oxooctadec-12-enoic acid
PubChem CID131752865
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name(E)-9,10-dihydroxy-8-oxooctadec-12-enoic acid
SMILESCCCCC/C=C/CC(O)C(O)C(=O)CCCCCCC(=O)O
InChIInChI=1S/C18H32O5/c1-2-3-4-5-6-9-12-15(19)18(23)16(20)13-10-7-8-11-14-17(21)22/h6,9,15,18-19,23H,2-5,7-8,10-14H2,1H3,(H,21,22)/b9-6+
InChIKeyNIOKCFABUMZUDL-RMKNXTFCSA-N
XLogP3.23
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.23
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-9,10-dihydroxy-8-oxooctadec-12-enoic acid?
The IUPAC name of (E)-9,10-dihydroxy-8-oxooctadec-12-enoic acid (CID 131752865) is (E)-9,10-dihydroxy-8-oxooctadec-12-enoic acid.
What is the SMILES notation for (E)-9,10-dihydroxy-8-oxooctadec-12-enoic acid?
The canonical SMILES for (E)-9,10-dihydroxy-8-oxooctadec-12-enoic acid is CCCCC/C=C/CC(O)C(O)C(=O)CCCCCCC(=O)O.
What is the InChIKey of (E)-9,10-dihydroxy-8-oxooctadec-12-enoic acid?
The InChIKey is NIOKCFABUMZUDL-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H32O5/c1-2-3-4-5-6-9-12-15(19)18(23)16(20)13-10-7-8-11-14-17(21)22/h6,9,15,18-19,23H,2-5,7-8,10-14H2,1H3,(H,21,22)/b9-6+.
What are the key properties of (E)-9,10-dihydroxy-8-oxooctadec-12-enoic acid?
(E)-9,10-dihydroxy-8-oxooctadec-12-enoic acid has a molecular weight of 328.45 g/mol, XLogP of 3.23, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9,10-dihydroxy-8-oxooctadec-12-enoic acid is sourced from PubChem (CID 131752865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).