(E)-25-methyltritriacont-21-ene-1,9,11-triol

C34H68O3 — CID 131753012

IUPAC(E)-25-methyltritriacont-21-ene-1,9,11-triol
SMILESCCCCCCCCC(C)CC/C=C/CCCCCCCCCC(O)CC(O)CCCCCCCCO
InChIInChI=1S/C34H68O3/c1-3-4-5-6-16-21-26-32(2)27-22-17-12-10-8-7-9-11-13-18-23-28-33(36)31-34(37)29-24-19-14-15-20-25-30-35/h12,17,32-37H,3-11,13-16,18-31H2,1-2H3/b17-12+
InChIKeyBOYBJOZTRHQFNM-SFQUDFHCSA-N
MW524.92 g/mol
LogP10.06
Rot. Bonds30

About (E)-25-methyltritriacont-21-ene-1,9,11-triol

(E)-25-methyltritriacont-21-ene-1,9,11-triol (PubChem CID 131753012) has the molecular formula C34H68O3 and a molecular weight of 524.92 g/mol. Its IUPAC name is (E)-25-methyltritriacont-21-ene-1,9,11-triol.

Molecular Properties

Compound Name(E)-25-methyltritriacont-21-ene-1,9,11-triol
PubChem CID131753012
Molecular FormulaC34H68O3
Molecular Weight524.92 g/mol
Exact Mass524.52
IUPAC Name(E)-25-methyltritriacont-21-ene-1,9,11-triol
SMILESCCCCCCCCC(C)CC/C=C/CCCCCCCCCC(O)CC(O)CCCCCCCCO
InChIInChI=1S/C34H68O3/c1-3-4-5-6-16-21-26-32(2)27-22-17-12-10-8-7-9-11-13-18-23-28-33(36)31-34(37)29-24-19-14-15-20-25-30-35/h12,17,32-37H,3-11,13-16,18-31H2,1-2H3/b17-12+
InChIKeyBOYBJOZTRHQFNM-SFQUDFHCSA-N
XLogP10.06
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.92
LogP ≤ 510.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-25-methyltritriacont-21-ene-1,9,11-triol?
The IUPAC name of (E)-25-methyltritriacont-21-ene-1,9,11-triol (CID 131753012) is (E)-25-methyltritriacont-21-ene-1,9,11-triol.
What is the SMILES notation for (E)-25-methyltritriacont-21-ene-1,9,11-triol?
The canonical SMILES for (E)-25-methyltritriacont-21-ene-1,9,11-triol is CCCCCCCCC(C)CC/C=C/CCCCCCCCCC(O)CC(O)CCCCCCCCO.
What is the InChIKey of (E)-25-methyltritriacont-21-ene-1,9,11-triol?
The InChIKey is BOYBJOZTRHQFNM-SFQUDFHCSA-N. The full InChI is InChI=1S/C34H68O3/c1-3-4-5-6-16-21-26-32(2)27-22-17-12-10-8-7-9-11-13-18-23-28-33(36)31-34(37)29-24-19-14-15-20-25-30-35/h12,17,32-37H,3-11,13-16,18-31H2,1-2H3/b17-12+.
What are the key properties of (E)-25-methyltritriacont-21-ene-1,9,11-triol?
(E)-25-methyltritriacont-21-ene-1,9,11-triol has a molecular weight of 524.92 g/mol, XLogP of 10.06, 30 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-25-methyltritriacont-21-ene-1,9,11-triol is sourced from PubChem (CID 131753012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).