(3R,4E,9Z)-heptadeca-1,4,9-trien-6-yn-3-ol

C17H26O — CID 162966473

IUPAC(3R,4E,9Z)-heptadeca-1,4,9-trien-6-yn-3-ol
SMILESC=C[C@@H](O)/C=C/C#CC/C=C\CCCCCCC
InChIInChI=1S/C17H26O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,15-18H,2-3,5-9,12H2,1H3/b11-10-,16-15+/t17-/m1/s1
InChIKeyAZYMFOSYSFSUMW-FFBYOLKSSA-N
MW246.39 g/mol
LogP4.40
Rot. Bonds9

About (3R,4E,9Z)-heptadeca-1,4,9-trien-6-yn-3-ol

(3R,4E,9Z)-heptadeca-1,4,9-trien-6-yn-3-ol (PubChem CID 162966473) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is (3R,4E,9Z)-heptadeca-1,4,9-trien-6-yn-3-ol.

Molecular Properties

Compound Name(3R,4E,9Z)-heptadeca-1,4,9-trien-6-yn-3-ol
PubChem CID162966473
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name(3R,4E,9Z)-heptadeca-1,4,9-trien-6-yn-3-ol
SMILESC=C[C@@H](O)/C=C/C#CC/C=C\CCCCCCC
InChIInChI=1S/C17H26O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,15-18H,2-3,5-9,12H2,1H3/b11-10-,16-15+/t17-/m1/s1
InChIKeyAZYMFOSYSFSUMW-FFBYOLKSSA-N
XLogP4.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (3R,4E,9Z)-heptadeca-1,4,9-trien-6-yn-3-ol?
The IUPAC name of (3R,4E,9Z)-heptadeca-1,4,9-trien-6-yn-3-ol (CID 162966473) is (3R,4E,9Z)-heptadeca-1,4,9-trien-6-yn-3-ol.
What is the SMILES notation for (3R,4E,9Z)-heptadeca-1,4,9-trien-6-yn-3-ol?
The canonical SMILES for (3R,4E,9Z)-heptadeca-1,4,9-trien-6-yn-3-ol is C=C[C@@H](O)/C=C/C#CC/C=C\CCCCCCC.
What is the InChIKey of (3R,4E,9Z)-heptadeca-1,4,9-trien-6-yn-3-ol?
The InChIKey is AZYMFOSYSFSUMW-FFBYOLKSSA-N. The full InChI is InChI=1S/C17H26O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,15-18H,2-3,5-9,12H2,1H3/b11-10-,16-15+/t17-/m1/s1.
What are the key properties of (3R,4E,9Z)-heptadeca-1,4,9-trien-6-yn-3-ol?
(3R,4E,9Z)-heptadeca-1,4,9-trien-6-yn-3-ol has a molecular weight of 246.39 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E,9Z)-heptadeca-1,4,9-trien-6-yn-3-ol is sourced from PubChem (CID 162966473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).