7-propylheptadec-5-yne-4,4-diol

C20H38O2 — CID 150840422

IUPAC7-propylheptadec-5-yne-4,4-diol
SMILESCCCCCCCCCCC(C#CC(O)(O)CCC)CCC
InChIInChI=1S/C20H38O2/c1-4-7-8-9-10-11-12-13-15-19(14-5-2)16-18-20(21,22)17-6-3/h19,21-22H,4-15,17H2,1-3H3
InChIKeyKNWDLRMCVRCZRF-UHFFFAOYSA-N
MW310.52 g/mol
LogP5.42
Rot. Bonds13

About 7-propylheptadec-5-yne-4,4-diol

7-propylheptadec-5-yne-4,4-diol (PubChem CID 150840422) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 7-propylheptadec-5-yne-4,4-diol.

Molecular Properties

Compound Name7-propylheptadec-5-yne-4,4-diol
PubChem CID150840422
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name7-propylheptadec-5-yne-4,4-diol
SMILESCCCCCCCCCCC(C#CC(O)(O)CCC)CCC
InChIInChI=1S/C20H38O2/c1-4-7-8-9-10-11-12-13-15-19(14-5-2)16-18-20(21,22)17-6-3/h19,21-22H,4-15,17H2,1-3H3
InChIKeyKNWDLRMCVRCZRF-UHFFFAOYSA-N
XLogP5.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 55.42
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

2,6,10,15,19,23-Hexamethyltetracosa-11,13-diyne-10,15-diol
CID 21427342
2,7,10,15,18,23-Hexamethyltetracosa-11,13-diyne-10,15-diol
CID 21432639
5,8-Diethyl-3,10-dimethyldodec-6-yne-5,8-diol
CID 21954807
5,8-Dibutyldodec-6-yne-5,8-diol
CID 71403309
2,4,7-Trimethyloctadec-5-yne-4,7-diol
CID 87178020
4-Ethylhexadec-1-yn-1-ol
CID 87200075
2,5,8,10,13,15-Hexamethylhexadeca-3,11-diyne-2,5,10,13-tetrol
CID 87425494
6,9-Diethyl-3,12-dimethyltetradec-7-yne-6,9-diol
CID 87433807
2,4,7,9-Tetramethylicosa-5,15-diyne-4,7-diol
CID 87658422
2,6,10,13,17,21-Hexamethyldocos-11-yne-10,13-diol
CID 87793675
18,21-Diethyl-3-methyltetracosa-1,16-diyne-3,18-diol
CID 87909192
2,9-Dimethyl-4,7-bis(2-methylpropyl)dec-5-yne-4,7-diol
CID 102249512

Frequently Asked Questions

What is the IUPAC name of 7-propylheptadec-5-yne-4,4-diol?
The IUPAC name of 7-propylheptadec-5-yne-4,4-diol (CID 150840422) is 7-propylheptadec-5-yne-4,4-diol.
What is the SMILES notation for 7-propylheptadec-5-yne-4,4-diol?
The canonical SMILES for 7-propylheptadec-5-yne-4,4-diol is CCCCCCCCCCC(C#CC(O)(O)CCC)CCC.
What is the InChIKey of 7-propylheptadec-5-yne-4,4-diol?
The InChIKey is KNWDLRMCVRCZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-4-7-8-9-10-11-12-13-15-19(14-5-2)16-18-20(21,22)17-6-3/h19,21-22H,4-15,17H2,1-3H3.
What are the key properties of 7-propylheptadec-5-yne-4,4-diol?
7-propylheptadec-5-yne-4,4-diol has a molecular weight of 310.52 g/mol, XLogP of 5.42, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propylheptadec-5-yne-4,4-diol is sourced from PubChem (CID 150840422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).