18,21-diethyl-3-methyltetracosa-1,16-diyne-3,18-diol

C29H52O2 — CID 87909192

IUPAC18,21-diethyl-3-methyltetracosa-1,16-diyne-3,18-diol
SMILESC#CC(C)(O)CCCCCCCCCCCCC#CC(O)(CC)CCC(CC)CCC
InChIInChI=1S/C29H52O2/c1-6-22-27(7-2)23-26-29(31,9-4)25-21-19-17-15-13-11-10-12-14-16-18-20-24-28(5,30)8-3/h3,27,30-31H,6-7,9-20,22-24,26H2,1-2,4-5H3
InChIKeyHSIDUQJBUYGDCD-UHFFFAOYSA-N
MW432.73 g/mol
LogP7.80
Rot. Bonds19

About 18,21-diethyl-3-methyltetracosa-1,16-diyne-3,18-diol

18,21-diethyl-3-methyltetracosa-1,16-diyne-3,18-diol (PubChem CID 87909192) has the molecular formula C29H52O2 and a molecular weight of 432.73 g/mol. Its IUPAC name is 18,21-diethyl-3-methyltetracosa-1,16-diyne-3,18-diol.

Molecular Properties

Compound Name18,21-diethyl-3-methyltetracosa-1,16-diyne-3,18-diol
PubChem CID87909192
Molecular FormulaC29H52O2
Molecular Weight432.73 g/mol
Exact Mass432.40
IUPAC Name18,21-diethyl-3-methyltetracosa-1,16-diyne-3,18-diol
SMILESC#CC(C)(O)CCCCCCCCCCCCC#CC(O)(CC)CCC(CC)CCC
InChIInChI=1S/C29H52O2/c1-6-22-27(7-2)23-26-29(31,9-4)25-21-19-17-15-13-11-10-12-14-16-18-20-24-28(5,30)8-3/h3,27,30-31H,6-7,9-20,22-24,26H2,1-2,4-5H3
InChIKeyHSIDUQJBUYGDCD-UHFFFAOYSA-N
XLogP7.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.73
LogP ≤ 57.80
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 18,21-diethyl-3-methyltetracosa-1,16-diyne-3,18-diol?
The IUPAC name of 18,21-diethyl-3-methyltetracosa-1,16-diyne-3,18-diol (CID 87909192) is 18,21-diethyl-3-methyltetracosa-1,16-diyne-3,18-diol.
What is the SMILES notation for 18,21-diethyl-3-methyltetracosa-1,16-diyne-3,18-diol?
The canonical SMILES for 18,21-diethyl-3-methyltetracosa-1,16-diyne-3,18-diol is C#CC(C)(O)CCCCCCCCCCCCC#CC(O)(CC)CCC(CC)CCC.
What is the InChIKey of 18,21-diethyl-3-methyltetracosa-1,16-diyne-3,18-diol?
The InChIKey is HSIDUQJBUYGDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O2/c1-6-22-27(7-2)23-26-29(31,9-4)25-21-19-17-15-13-11-10-12-14-16-18-20-24-28(5,30)8-3/h3,27,30-31H,6-7,9-20,22-24,26H2,1-2,4-5H3.
What are the key properties of 18,21-diethyl-3-methyltetracosa-1,16-diyne-3,18-diol?
18,21-diethyl-3-methyltetracosa-1,16-diyne-3,18-diol has a molecular weight of 432.73 g/mol, XLogP of 7.80, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18,21-diethyl-3-methyltetracosa-1,16-diyne-3,18-diol is sourced from PubChem (CID 87909192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).