heptadec-1-en-4,6-diyne-3,9-diol

C17H26O2 — CID 5318011

IUPACheptadec-1-en-4,6-diyne-3,9-diol
SMILESC=CC(O)C#CC#CCC(O)CCCCCCCC
InChIInChI=1S/C17H26O2/c1-3-5-6-7-8-10-14-17(19)15-12-9-11-13-16(18)4-2/h4,16-19H,2-3,5-8,10,14-15H2,1H3
InChIKeyWNSUMUNACHNURC-UHFFFAOYSA-N
MW262.39 g/mol
LogP3.04
Rot. Bonds9

About heptadec-1-en-4,6-diyne-3,9-diol

heptadec-1-en-4,6-diyne-3,9-diol (PubChem CID 5318011) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is heptadec-1-en-4,6-diyne-3,9-diol.

Molecular Properties

Compound Nameheptadec-1-en-4,6-diyne-3,9-diol
PubChem CID5318011
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Nameheptadec-1-en-4,6-diyne-3,9-diol
SMILESC=CC(O)C#CC#CCC(O)CCCCCCCC
InChIInChI=1S/C17H26O2/c1-3-5-6-7-8-10-14-17(19)15-12-9-11-13-16(18)4-2/h4,16-19H,2-3,5-8,10,14-15H2,1H3
InChIKeyWNSUMUNACHNURC-UHFFFAOYSA-N
XLogP3.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptadec-1-en-4,6-diyne-3,9-diol?
The IUPAC name of heptadec-1-en-4,6-diyne-3,9-diol (CID 5318011) is heptadec-1-en-4,6-diyne-3,9-diol.
What is the SMILES notation for heptadec-1-en-4,6-diyne-3,9-diol?
The canonical SMILES for heptadec-1-en-4,6-diyne-3,9-diol is C=CC(O)C#CC#CCC(O)CCCCCCCC.
What is the InChIKey of heptadec-1-en-4,6-diyne-3,9-diol?
The InChIKey is WNSUMUNACHNURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-5-6-7-8-10-14-17(19)15-12-9-11-13-16(18)4-2/h4,16-19H,2-3,5-8,10,14-15H2,1H3.
What are the key properties of heptadec-1-en-4,6-diyne-3,9-diol?
heptadec-1-en-4,6-diyne-3,9-diol has a molecular weight of 262.39 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadec-1-en-4,6-diyne-3,9-diol is sourced from PubChem (CID 5318011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).