2,4,7-trimethyloctadec-5-yne-4,7-diol

C21H40O2 — CID 87178020

IUPAC2,4,7-trimethyloctadec-5-yne-4,7-diol
SMILESCCCCCCCCCCCC(C)(O)C#CC(C)(O)CC(C)C
InChIInChI=1S/C21H40O2/c1-6-7-8-9-10-11-12-13-14-15-20(4,22)16-17-21(5,23)18-19(2)3/h19,22-23H,6-15,18H2,1-5H3
InChIKeyDUJGBLWROGGYFF-UHFFFAOYSA-N
MW324.55 g/mol
LogP5.46
Rot. Bonds12

About 2,4,7-trimethyloctadec-5-yne-4,7-diol

2,4,7-trimethyloctadec-5-yne-4,7-diol (PubChem CID 87178020) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 2,4,7-trimethyloctadec-5-yne-4,7-diol.

Molecular Properties

Compound Name2,4,7-trimethyloctadec-5-yne-4,7-diol
PubChem CID87178020
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name2,4,7-trimethyloctadec-5-yne-4,7-diol
SMILESCCCCCCCCCCCC(C)(O)C#CC(C)(O)CC(C)C
InChIInChI=1S/C21H40O2/c1-6-7-8-9-10-11-12-13-14-15-20(4,22)16-17-21(5,23)18-19(2)3/h19,22-23H,6-15,18H2,1-5H3
InChIKeyDUJGBLWROGGYFF-UHFFFAOYSA-N
XLogP5.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,7-trimethyloctadec-5-yne-4,7-diol?
The IUPAC name of 2,4,7-trimethyloctadec-5-yne-4,7-diol (CID 87178020) is 2,4,7-trimethyloctadec-5-yne-4,7-diol.
What is the SMILES notation for 2,4,7-trimethyloctadec-5-yne-4,7-diol?
The canonical SMILES for 2,4,7-trimethyloctadec-5-yne-4,7-diol is CCCCCCCCCCCC(C)(O)C#CC(C)(O)CC(C)C.
What is the InChIKey of 2,4,7-trimethyloctadec-5-yne-4,7-diol?
The InChIKey is DUJGBLWROGGYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-6-7-8-9-10-11-12-13-14-15-20(4,22)16-17-21(5,23)18-19(2)3/h19,22-23H,6-15,18H2,1-5H3.
What are the key properties of 2,4,7-trimethyloctadec-5-yne-4,7-diol?
2,4,7-trimethyloctadec-5-yne-4,7-diol has a molecular weight of 324.55 g/mol, XLogP of 5.46, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7-trimethyloctadec-5-yne-4,7-diol is sourced from PubChem (CID 87178020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).