5,5,6-trimethyl-6-pentylhexadec-3-yne-2,2-diol

C24H46O2 — CID 167437441

IUPAC5,5,6-trimethyl-6-pentylhexadec-3-yne-2,2-diol
SMILESCCCCCCCCCCC(C)(CCCCC)C(C)(C)C#CC(C)(O)O
InChIInChI=1S/C24H46O2/c1-7-9-11-12-13-14-15-17-19-23(5,18-16-10-8-2)22(3,4)20-21-24(6,25)26/h25-26H,7-19H2,1-6H3
InChIKeyIXJFITHSUYLDQV-UHFFFAOYSA-N
MW366.63 g/mol
LogP6.83
Rot. Bonds14

About 5,5,6-trimethyl-6-pentylhexadec-3-yne-2,2-diol

5,5,6-trimethyl-6-pentylhexadec-3-yne-2,2-diol (PubChem CID 167437441) has the molecular formula C24H46O2 and a molecular weight of 366.63 g/mol. Its IUPAC name is 5,5,6-trimethyl-6-pentylhexadec-3-yne-2,2-diol.

Molecular Properties

Compound Name5,5,6-trimethyl-6-pentylhexadec-3-yne-2,2-diol
PubChem CID167437441
Molecular FormulaC24H46O2
Molecular Weight366.63 g/mol
Exact Mass366.35
IUPAC Name5,5,6-trimethyl-6-pentylhexadec-3-yne-2,2-diol
SMILESCCCCCCCCCCC(C)(CCCCC)C(C)(C)C#CC(C)(O)O
InChIInChI=1S/C24H46O2/c1-7-9-11-12-13-14-15-17-19-23(5,18-16-10-8-2)22(3,4)20-21-24(6,25)26/h25-26H,7-19H2,1-6H3
InChIKeyIXJFITHSUYLDQV-UHFFFAOYSA-N
XLogP6.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5,5,6-Trimethylundec-3-yne-2,2-diol
CID 20837618
3,3,4,4-Tetramethyldec-1-yn-1-ol
CID 21951185
5,5,6-Trimethyltridec-3-yne-2,2-diol
CID 87174978
3-Hexadecyl-3-octadecylhenicos-1-yn-1-ol
CID 88650940
6,6,7-Triethyldodec-4-yne-3,3-diol
CID 140370120
5-(2-Hex-1-ynylperoxyethynyl)-5-(2-methylbutan-2-yl)nonane
CID 140602028
5,7-Dimethyl-5-(2-methylpropyl)oct-3-yne-2,2-diol
CID 145724828
6-Ethylhexadec-4-yne-3,3-diol
CID 150228987
6-Ethyl-6,7-dimethyldodec-4-yne-3,3-diol
CID 150290989
6-Ethyloctadec-4-yne-3,3-diol
CID 150851053
3-Nonyl-3-propyldodec-1-yn-1-ol
CID 151368847
7,8-Dimethyl-7-propyltridec-5-yne-4,4-diol
CID 151819019

Frequently Asked Questions

What is the IUPAC name of 5,5,6-trimethyl-6-pentylhexadec-3-yne-2,2-diol?
The IUPAC name of 5,5,6-trimethyl-6-pentylhexadec-3-yne-2,2-diol (CID 167437441) is 5,5,6-trimethyl-6-pentylhexadec-3-yne-2,2-diol.
What is the SMILES notation for 5,5,6-trimethyl-6-pentylhexadec-3-yne-2,2-diol?
The canonical SMILES for 5,5,6-trimethyl-6-pentylhexadec-3-yne-2,2-diol is CCCCCCCCCCC(C)(CCCCC)C(C)(C)C#CC(C)(O)O.
What is the InChIKey of 5,5,6-trimethyl-6-pentylhexadec-3-yne-2,2-diol?
The InChIKey is IXJFITHSUYLDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O2/c1-7-9-11-12-13-14-15-17-19-23(5,18-16-10-8-2)22(3,4)20-21-24(6,25)26/h25-26H,7-19H2,1-6H3.
What are the key properties of 5,5,6-trimethyl-6-pentylhexadec-3-yne-2,2-diol?
5,5,6-trimethyl-6-pentylhexadec-3-yne-2,2-diol has a molecular weight of 366.63 g/mol, XLogP of 6.83, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6-trimethyl-6-pentylhexadec-3-yne-2,2-diol is sourced from PubChem (CID 167437441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).