heptadec-1-en-11,13-diyne-8,9,10-triol

C17H26O3 — CID 10423696

IUPACheptadec-1-en-11,13-diyne-8,9,10-triol
SMILESC=CCCCCCC(O)C(O)C(O)C#CC#CCCC
InChIInChI=1S/C17H26O3/c1-3-5-7-9-11-13-15(18)17(20)16(19)14-12-10-8-6-4-2/h3,15-20H,1,4-7,9,11,13H2,2H3
InChIKeyVTJDJUWUGQEKRI-UHFFFAOYSA-N
MW278.39 g/mol
LogP2.01
Rot. Bonds9

About heptadec-1-en-11,13-diyne-8,9,10-triol

heptadec-1-en-11,13-diyne-8,9,10-triol (PubChem CID 10423696) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is heptadec-1-en-11,13-diyne-8,9,10-triol.

Molecular Properties

Compound Nameheptadec-1-en-11,13-diyne-8,9,10-triol
PubChem CID10423696
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameheptadec-1-en-11,13-diyne-8,9,10-triol
SMILESC=CCCCCCC(O)C(O)C(O)C#CC#CCCC
InChIInChI=1S/C17H26O3/c1-3-5-7-9-11-13-15(18)17(20)16(19)14-12-10-8-6-4-2/h3,15-20H,1,4-7,9,11,13H2,2H3
InChIKeyVTJDJUWUGQEKRI-UHFFFAOYSA-N
XLogP2.01
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-11,13-diyne-8,9,10-triol?
The IUPAC name of heptadec-1-en-11,13-diyne-8,9,10-triol (CID 10423696) is heptadec-1-en-11,13-diyne-8,9,10-triol.
What is the SMILES notation for heptadec-1-en-11,13-diyne-8,9,10-triol?
The canonical SMILES for heptadec-1-en-11,13-diyne-8,9,10-triol is C=CCCCCCC(O)C(O)C(O)C#CC#CCCC.
What is the InChIKey of heptadec-1-en-11,13-diyne-8,9,10-triol?
The InChIKey is VTJDJUWUGQEKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-5-7-9-11-13-15(18)17(20)16(19)14-12-10-8-6-4-2/h3,15-20H,1,4-7,9,11,13H2,2H3.
What are the key properties of heptadec-1-en-11,13-diyne-8,9,10-triol?
heptadec-1-en-11,13-diyne-8,9,10-triol has a molecular weight of 278.39 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadec-1-en-11,13-diyne-8,9,10-triol is sourced from PubChem (CID 10423696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).