(Z)-6-(6-hydroxyhexyl)-5-methyltetracos-15-ene-1,5,24-triol

C31H62O4 — CID 87746966

IUPAC(Z)-6-(6-hydroxyhexyl)-5-methyltetracos-15-ene-1,5,24-triol
SMILESCC(O)(CCCCO)C(CCCCCCO)CCCCCCCC/C=C\CCCCCCCCO
InChIInChI=1S/C31H62O4/c1-31(35,26-20-23-29-34)30(25-19-15-17-22-28-33)24-18-14-12-10-8-6-4-2-3-5-7-9-11-13-16-21-27-32/h2-3,30,32-35H,4-29H2,1H3/b3-2-
InChIKeyVESWKKAIATUAMO-IHWYPQMZSA-N
MW498.83 g/mol
LogP7.86
Rot. Bonds28

About (Z)-6-(6-hydroxyhexyl)-5-methyltetracos-15-ene-1,5,24-triol

(Z)-6-(6-hydroxyhexyl)-5-methyltetracos-15-ene-1,5,24-triol (PubChem CID 87746966) has the molecular formula C31H62O4 and a molecular weight of 498.83 g/mol. Its IUPAC name is (Z)-6-(6-hydroxyhexyl)-5-methyltetracos-15-ene-1,5,24-triol.

Molecular Properties

Compound Name(Z)-6-(6-hydroxyhexyl)-5-methyltetracos-15-ene-1,5,24-triol
PubChem CID87746966
Molecular FormulaC31H62O4
Molecular Weight498.83 g/mol
Exact Mass498.46
IUPAC Name(Z)-6-(6-hydroxyhexyl)-5-methyltetracos-15-ene-1,5,24-triol
SMILESCC(O)(CCCCO)C(CCCCCCO)CCCCCCCC/C=C\CCCCCCCCO
InChIInChI=1S/C31H62O4/c1-31(35,26-20-23-29-34)30(25-19-15-17-22-28-33)24-18-14-12-10-8-6-4-2-3-5-7-9-11-13-16-21-27-32/h2-3,30,32-35H,4-29H2,1H3/b3-2-
InChIKeyVESWKKAIATUAMO-IHWYPQMZSA-N
XLogP7.86
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.83
LogP ≤ 57.86
H-Bond Donors ≤ 54
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 (Z)-6-(6-hydroxyhexyl)-5-methyltetracos-15-ene-1,5,24-triol?
The IUPAC name of (Z)-6-(6-hydroxyhexyl)-5-methyltetracos-15-ene-1,5,24-triol (CID 87746966) is (Z)-6-(6-hydroxyhexyl)-5-methyltetracos-15-ene-1,5,24-triol.
What is the SMILES notation for (Z)-6-(6-hydroxyhexyl)-5-methyltetracos-15-ene-1,5,24-triol?
The canonical SMILES for (Z)-6-(6-hydroxyhexyl)-5-methyltetracos-15-ene-1,5,24-triol is CC(O)(CCCCO)C(CCCCCCO)CCCCCCCC/C=C\CCCCCCCCO.
What is the InChIKey of (Z)-6-(6-hydroxyhexyl)-5-methyltetracos-15-ene-1,5,24-triol?
The InChIKey is VESWKKAIATUAMO-IHWYPQMZSA-N. The full InChI is InChI=1S/C31H62O4/c1-31(35,26-20-23-29-34)30(25-19-15-17-22-28-33)24-18-14-12-10-8-6-4-2-3-5-7-9-11-13-16-21-27-32/h2-3,30,32-35H,4-29H2,1H3/b3-2-.
What are the key properties of (Z)-6-(6-hydroxyhexyl)-5-methyltetracos-15-ene-1,5,24-triol?
(Z)-6-(6-hydroxyhexyl)-5-methyltetracos-15-ene-1,5,24-triol has a molecular weight of 498.83 g/mol, XLogP of 7.86, 28 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-(6-hydroxyhexyl)-5-methyltetracos-15-ene-1,5,24-triol is sourced from PubChem (CID 87746966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).