(2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol

C17H22O2 — CID 10355169

IUPAC(2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol
SMILESC=CCCCCC/C=C\[C@H](O)C#CC#C/C=C/CO
InChIInChI=1S/C17H22O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h2,10-11,13-14,17-19H,1,3-6,8,16H2/b13-10+,14-11-/t17-/m0/s1
InChIKeyUOQDNDFAPLNEJQ-RZTJKQGCSA-N
MW258.36 g/mol
LogP2.60
Rot. Bonds8

About (2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol

(2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol (PubChem CID 10355169) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol.

Molecular Properties

Compound Name(2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol
PubChem CID10355169
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol
SMILESC=CCCCCC/C=C\[C@H](O)C#CC#C/C=C/CO
InChIInChI=1S/C17H22O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h2,10-11,13-14,17-19H,1,3-6,8,16H2/b13-10+,14-11-/t17-/m0/s1
InChIKeyUOQDNDFAPLNEJQ-RZTJKQGCSA-N
XLogP2.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.60
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 (2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol?
The IUPAC name of (2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol (CID 10355169) is (2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol.
What is the SMILES notation for (2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol?
The canonical SMILES for (2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol is C=CCCCCC/C=C\[C@H](O)C#CC#C/C=C/CO.
What is the InChIKey of (2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol?
The InChIKey is UOQDNDFAPLNEJQ-RZTJKQGCSA-N. The full InChI is InChI=1S/C17H22O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h2,10-11,13-14,17-19H,1,3-6,8,16H2/b13-10+,14-11-/t17-/m0/s1.
What are the key properties of (2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol?
(2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol has a molecular weight of 258.36 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol is sourced from PubChem (CID 10355169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).