(3S,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol

C17H22O — CID 5469785

IUPAC(3S,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol
SMILESC=CCCCCC/C=C\CC#CC#C[C@@H](O)C=C
InChIInChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11,17-18H,1-2,5-9,12H2/b11-10-/t17-/m0/s1
InChIKeyJRLHSTVTOOELAF-MQNTZWLQSA-N
MW242.36 g/mol
LogP3.62
Rot. Bonds8

About (3S,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol

(3S,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol (PubChem CID 5469785) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is (3S,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol.

Molecular Properties

Compound Name(3S,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol
PubChem CID5469785
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name(3S,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol
SMILESC=CCCCCC/C=C\CC#CC#C[C@@H](O)C=C
InChIInChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11,17-18H,1-2,5-9,12H2/b11-10-/t17-/m0/s1
InChIKeyJRLHSTVTOOELAF-MQNTZWLQSA-N
XLogP3.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.62
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 (3S,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol?
The IUPAC name of (3S,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol (CID 5469785) is (3S,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol.
What is the SMILES notation for (3S,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol?
The canonical SMILES for (3S,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol is C=CCCCCC/C=C\CC#CC#C[C@@H](O)C=C.
What is the InChIKey of (3S,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol?
The InChIKey is JRLHSTVTOOELAF-MQNTZWLQSA-N. The full InChI is InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11,17-18H,1-2,5-9,12H2/b11-10-/t17-/m0/s1.
What are the key properties of (3S,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol?
(3S,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol has a molecular weight of 242.36 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol is sourced from PubChem (CID 5469785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).