12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid

C18H30O6 — CID 54226139

IUPAC12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid
SMILESCC(=CC(=O)O)C=C(C)CC(C)CCCCC(O)C(CO)C(=O)O
InChIInChI=1S/C18H30O6/c1-12(8-13(2)9-14(3)10-17(21)22)6-4-5-7-16(20)15(11-19)18(23)24/h9-10,12,15-16,19-20H,4-8,11H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyQFZISQBFEIXWDM-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.60
Rot. Bonds12

About 12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid

12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid (PubChem CID 54226139) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is 12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid.

Molecular Properties

Compound Name12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid
PubChem CID54226139
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid
SMILESCC(=CC(=O)O)C=C(C)CC(C)CCCCC(O)C(CO)C(=O)O
InChIInChI=1S/C18H30O6/c1-12(8-13(2)9-14(3)10-17(21)22)6-4-5-7-16(20)15(11-19)18(23)24/h9-10,12,15-16,19-20H,4-8,11H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyQFZISQBFEIXWDM-UHFFFAOYSA-N
XLogP2.60
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid?
The IUPAC name of 12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid (CID 54226139) is 12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid.
What is the SMILES notation for 12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid?
The canonical SMILES for 12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid is CC(=CC(=O)O)C=C(C)CC(C)CCCCC(O)C(CO)C(=O)O.
What is the InChIKey of 12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid?
The InChIKey is QFZISQBFEIXWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-12(8-13(2)9-14(3)10-17(21)22)6-4-5-7-16(20)15(11-19)18(23)24/h9-10,12,15-16,19-20H,4-8,11H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid?
12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid has a molecular weight of 342.43 g/mol, XLogP of 2.60, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid is sourced from PubChem (CID 54226139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).