(3R,8R,9Z,11Z)-heptadeca-1,9,11-trien-4,6-diyne-3,8-diol

C17H22O2 — CID 16743556

IUPAC(3R,8R,9Z,11Z)-heptadeca-1,9,11-trien-4,6-diyne-3,8-diol
SMILESC=C[C@@H](O)C#CC#C[C@H](O)/C=C\C=C/CCCCC
InChIInChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,8-10,14,16-19H,2-3,5-7H2,1H3/b9-8-,14-10-/t16-,17-/m1/s1
InChIKeyGIOSKBFULQWJBF-SAAWDVBUSA-N
MW258.36 g/mol
LogP2.59
Rot. Bonds7

About (3R,8R,9Z,11Z)-heptadeca-1,9,11-trien-4,6-diyne-3,8-diol

(3R,8R,9Z,11Z)-heptadeca-1,9,11-trien-4,6-diyne-3,8-diol (PubChem CID 16743556) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (3R,8R,9Z,11Z)-heptadeca-1,9,11-trien-4,6-diyne-3,8-diol.

Molecular Properties

Compound Name(3R,8R,9Z,11Z)-heptadeca-1,9,11-trien-4,6-diyne-3,8-diol
PubChem CID16743556
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(3R,8R,9Z,11Z)-heptadeca-1,9,11-trien-4,6-diyne-3,8-diol
SMILESC=C[C@@H](O)C#CC#C[C@H](O)/C=C\C=C/CCCCC
InChIInChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,8-10,14,16-19H,2-3,5-7H2,1H3/b9-8-,14-10-/t16-,17-/m1/s1
InChIKeyGIOSKBFULQWJBF-SAAWDVBUSA-N
XLogP2.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.59
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R,8R,9Z,11Z)-heptadeca-1,9,11-trien-4,6-diyne-3,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,8R,9Z,11Z)-heptadeca-1,9,11-trien-4,6-diyne-3,8-diol?
The IUPAC name of (3R,8R,9Z,11Z)-heptadeca-1,9,11-trien-4,6-diyne-3,8-diol (CID 16743556) is (3R,8R,9Z,11Z)-heptadeca-1,9,11-trien-4,6-diyne-3,8-diol.
What is the SMILES notation for (3R,8R,9Z,11Z)-heptadeca-1,9,11-trien-4,6-diyne-3,8-diol?
The canonical SMILES for (3R,8R,9Z,11Z)-heptadeca-1,9,11-trien-4,6-diyne-3,8-diol is C=C[C@@H](O)C#CC#C[C@H](O)/C=C\C=C/CCCCC.
What is the InChIKey of (3R,8R,9Z,11Z)-heptadeca-1,9,11-trien-4,6-diyne-3,8-diol?
The InChIKey is GIOSKBFULQWJBF-SAAWDVBUSA-N. The full InChI is InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,8-10,14,16-19H,2-3,5-7H2,1H3/b9-8-,14-10-/t16-,17-/m1/s1.
What are the key properties of (3R,8R,9Z,11Z)-heptadeca-1,9,11-trien-4,6-diyne-3,8-diol?
(3R,8R,9Z,11Z)-heptadeca-1,9,11-trien-4,6-diyne-3,8-diol has a molecular weight of 258.36 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9Z,11Z)-heptadeca-1,9,11-trien-4,6-diyne-3,8-diol is sourced from PubChem (CID 16743556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).