(6R,7E,9E)-heptadeca-1,7,9-trien-11,13-diyn-6-ol

C17H22O — CID 162916853

IUPAC(6R,7E,9E)-heptadeca-1,7,9-trien-11,13-diyn-6-ol
SMILESC=CCCC[C@@H](O)/C=C/C=C/C#CC#CCCC
InChIInChI=1S/C17H22O/c1-3-5-7-8-9-10-11-12-14-16-17(18)15-13-6-4-2/h4,11-12,14,16-18H,2-3,5-6,13,15H2,1H3/b12-11+,16-14+/t17-/m1/s1
InChIKeyOZLLXPCFMABHIA-CAUYNSQMSA-N
MW242.36 g/mol
LogP3.62
Rot. Bonds7

About (6R,7E,9E)-heptadeca-1,7,9-trien-11,13-diyn-6-ol

(6R,7E,9E)-heptadeca-1,7,9-trien-11,13-diyn-6-ol (PubChem CID 162916853) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is (6R,7E,9E)-heptadeca-1,7,9-trien-11,13-diyn-6-ol.

Molecular Properties

Compound Name(6R,7E,9E)-heptadeca-1,7,9-trien-11,13-diyn-6-ol
PubChem CID162916853
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name(6R,7E,9E)-heptadeca-1,7,9-trien-11,13-diyn-6-ol
SMILESC=CCCC[C@@H](O)/C=C/C=C/C#CC#CCCC
InChIInChI=1S/C17H22O/c1-3-5-7-8-9-10-11-12-14-16-17(18)15-13-6-4-2/h4,11-12,14,16-18H,2-3,5-6,13,15H2,1H3/b12-11+,16-14+/t17-/m1/s1
InChIKeyOZLLXPCFMABHIA-CAUYNSQMSA-N
XLogP3.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (6R,7E,9E)-heptadeca-1,7,9-trien-11,13-diyn-6-ol with MolForge

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Related Compounds

14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl acetate
CID 73196738
heptadeca-1,9-dien-11,13,15-triyn-8-ol
CID 162964829
heptadec-16-en-4,6-diyn-8-ol
CID 162872076
[(8E,10E,12E)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] benzoate
CID 44559589
heptadeca-1,8,16-trien-4,6-diyne-3,10-diol
CID 2986
(8S,9R,10R)-heptadec-1-en-11,13-diyne-8,9,10-triol
CID 162905803
(8S,9R,10S)-heptadec-1-en-11,13-diyne-8,9,10-triol
CID 71351784
(8E,10E,12E)-heptadeca-8,10,12-trien-4,6-diyn-1-ol
CID 5315864
(3E)-deca-3,9-diene-1,5-diol
CID 18629776
10-methylheptadeca-1,8-dien-11,13-diyne
CID 162916532
(8Z,10S)-10-methylheptadeca-1,8-dien-11,13-diyne
CID 162916533
(E)-dec-2-en-4,6-diyn-1-ol
CID 5318913

Frequently Asked Questions

What is the IUPAC name of (6R,7E,9E)-heptadeca-1,7,9-trien-11,13-diyn-6-ol?
The IUPAC name of (6R,7E,9E)-heptadeca-1,7,9-trien-11,13-diyn-6-ol (CID 162916853) is (6R,7E,9E)-heptadeca-1,7,9-trien-11,13-diyn-6-ol.
What is the SMILES notation for (6R,7E,9E)-heptadeca-1,7,9-trien-11,13-diyn-6-ol?
The canonical SMILES for (6R,7E,9E)-heptadeca-1,7,9-trien-11,13-diyn-6-ol is C=CCCC[C@@H](O)/C=C/C=C/C#CC#CCCC.
What is the InChIKey of (6R,7E,9E)-heptadeca-1,7,9-trien-11,13-diyn-6-ol?
The InChIKey is OZLLXPCFMABHIA-CAUYNSQMSA-N. The full InChI is InChI=1S/C17H22O/c1-3-5-7-8-9-10-11-12-14-16-17(18)15-13-6-4-2/h4,11-12,14,16-18H,2-3,5-6,13,15H2,1H3/b12-11+,16-14+/t17-/m1/s1.
What are the key properties of (6R,7E,9E)-heptadeca-1,7,9-trien-11,13-diyn-6-ol?
(6R,7E,9E)-heptadeca-1,7,9-trien-11,13-diyn-6-ol has a molecular weight of 242.36 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7E,9E)-heptadeca-1,7,9-trien-11,13-diyn-6-ol is sourced from PubChem (CID 162916853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).