heptadec-16-en-4,6-diyne-3,9,10-triol

C17H26O3 — CID 75972014

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

About heptadec-16-en-4,6-diyne-3,9,10-triol

heptadec-16-en-4,6-diyne-3,9,10-triol (PubChem CID 75972014) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is heptadec-16-en-4,6-diyne-3,9,10-triol.

Molecular Properties

Compound Nameheptadec-16-en-4,6-diyne-3,9,10-triol
PubChem CID75972014
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameheptadec-16-en-4,6-diyne-3,9,10-triol
SMILESC=CCCCCCC(O)C(O)CC#CC#CC(O)CC
InChIInChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h3,15-20H,1,4-7,10,13-14H2,2H3
InChIKeyZMNJVEQNPDFORU-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-16-en-4,6-diyne-3,9,10-triol?
The IUPAC name of heptadec-16-en-4,6-diyne-3,9,10-triol (CID 75972014) is heptadec-16-en-4,6-diyne-3,9,10-triol.
What is the SMILES notation for heptadec-16-en-4,6-diyne-3,9,10-triol?
The canonical SMILES for heptadec-16-en-4,6-diyne-3,9,10-triol is C=CCCCCCC(O)C(O)CC#CC#CC(O)CC.
What is the InChIKey of heptadec-16-en-4,6-diyne-3,9,10-triol?
The InChIKey is ZMNJVEQNPDFORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h3,15-20H,1,4-7,10,13-14H2,2H3.
What are the key properties of heptadec-16-en-4,6-diyne-3,9,10-triol?
heptadec-16-en-4,6-diyne-3,9,10-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-16-en-4,6-diyne-3,9,10-triol is sourced from PubChem (CID 75972014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).