2,7,10,15,18,23-hexamethyltetracosa-11,13-diyne-10,15-diol

C30H54O2 — CID 21432639

IUPAC2,7,10,15,18,23-hexamethyltetracosa-11,13-diyne-10,15-diol
SMILESCC(C)CCCCC(C)CCC(C)(O)C#CC#CC(C)(O)CCC(C)CCCCC(C)C
InChIInChI=1S/C30H54O2/c1-25(2)15-9-11-17-27(5)19-23-29(7,31)21-13-14-22-30(8,32)24-20-28(6)18-12-10-16-26(3)4/h25-28,31-32H,9-12,15-20,23-24H2,1-8H3
InChIKeyPGTMYYQEXQCPIJ-UHFFFAOYSA-N
MW446.76 g/mol
LogP7.76
Rot. Bonds16

About 2,7,10,15,18,23-hexamethyltetracosa-11,13-diyne-10,15-diol

2,7,10,15,18,23-hexamethyltetracosa-11,13-diyne-10,15-diol (PubChem CID 21432639) has the molecular formula C30H54O2 and a molecular weight of 446.76 g/mol. Its IUPAC name is 2,7,10,15,18,23-hexamethyltetracosa-11,13-diyne-10,15-diol.

Molecular Properties

Compound Name2,7,10,15,18,23-hexamethyltetracosa-11,13-diyne-10,15-diol
PubChem CID21432639
Molecular FormulaC30H54O2
Molecular Weight446.76 g/mol
Exact Mass446.41
IUPAC Name2,7,10,15,18,23-hexamethyltetracosa-11,13-diyne-10,15-diol
SMILESCC(C)CCCCC(C)CCC(C)(O)C#CC#CC(C)(O)CCC(C)CCCCC(C)C
InChIInChI=1S/C30H54O2/c1-25(2)15-9-11-17-27(5)19-23-29(7,31)21-13-14-22-30(8,32)24-20-28(6)18-12-10-16-26(3)4/h25-28,31-32H,9-12,15-20,23-24H2,1-8H3
InChIKeyPGTMYYQEXQCPIJ-UHFFFAOYSA-N
XLogP7.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.76
LogP ≤ 57.76
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 2,7,10,15,18,23-hexamethyltetracosa-11,13-diyne-10,15-diol?
The IUPAC name of 2,7,10,15,18,23-hexamethyltetracosa-11,13-diyne-10,15-diol (CID 21432639) is 2,7,10,15,18,23-hexamethyltetracosa-11,13-diyne-10,15-diol.
What is the SMILES notation for 2,7,10,15,18,23-hexamethyltetracosa-11,13-diyne-10,15-diol?
The canonical SMILES for 2,7,10,15,18,23-hexamethyltetracosa-11,13-diyne-10,15-diol is CC(C)CCCCC(C)CCC(C)(O)C#CC#CC(C)(O)CCC(C)CCCCC(C)C.
What is the InChIKey of 2,7,10,15,18,23-hexamethyltetracosa-11,13-diyne-10,15-diol?
The InChIKey is PGTMYYQEXQCPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O2/c1-25(2)15-9-11-17-27(5)19-23-29(7,31)21-13-14-22-30(8,32)24-20-28(6)18-12-10-16-26(3)4/h25-28,31-32H,9-12,15-20,23-24H2,1-8H3.
What are the key properties of 2,7,10,15,18,23-hexamethyltetracosa-11,13-diyne-10,15-diol?
2,7,10,15,18,23-hexamethyltetracosa-11,13-diyne-10,15-diol has a molecular weight of 446.76 g/mol, XLogP of 7.76, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,10,15,18,23-hexamethyltetracosa-11,13-diyne-10,15-diol is sourced from PubChem (CID 21432639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).