(8S,9R,10R)-heptadec-1-en-11,13-diyne-8,9,10-triol

C17H26O3 — CID 162905803

IUPAC(8S,9R,10R)-heptadec-1-en-11,13-diyne-8,9,10-triol
SMILESC=CCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCCC
InChIInChI=1S/C17H26O3/c1-3-5-7-9-11-13-15(18)17(20)16(19)14-12-10-8-6-4-2/h3,15-20H,1,4-7,9,11,13H2,2H3/t15-,16+,17+/m0/s1
InChIKeyVTJDJUWUGQEKRI-GVDBMIGSSA-N
MW278.39 g/mol
LogP2.01
Rot. Bonds9

About (8S,9R,10R)-heptadec-1-en-11,13-diyne-8,9,10-triol

(8S,9R,10R)-heptadec-1-en-11,13-diyne-8,9,10-triol (PubChem CID 162905803) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (8S,9R,10R)-heptadec-1-en-11,13-diyne-8,9,10-triol.

Molecular Properties

Compound Name(8S,9R,10R)-heptadec-1-en-11,13-diyne-8,9,10-triol
PubChem CID162905803
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(8S,9R,10R)-heptadec-1-en-11,13-diyne-8,9,10-triol
SMILESC=CCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCCC
InChIInChI=1S/C17H26O3/c1-3-5-7-9-11-13-15(18)17(20)16(19)14-12-10-8-6-4-2/h3,15-20H,1,4-7,9,11,13H2,2H3/t15-,16+,17+/m0/s1
InChIKeyVTJDJUWUGQEKRI-GVDBMIGSSA-N
XLogP2.01
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

(8S,9R,10S)-heptadec-1-en-11,13-diyne-8,9,10-triol
CID 71351784
heptadec-16-en-4,6-diyn-8-ol
CID 162872076
pentacos-16-en-2,4-diyne-1,6,7,8-tetrol
CID 78106175
heptadec-16-en-4,6-diyne-3,9,10-triol
CID 75972014
10-methylheptadeca-1,8-dien-11,13-diyne
CID 162916532
(8Z,10S)-10-methylheptadeca-1,8-dien-11,13-diyne
CID 162916533
(4R,5R)-pentadec-14-ene-1,4,5-triol
CID 11747294
(5R,6S)-dec-1-ene-5,6-diol
CID 10511398
(5R,6R)-dec-1-ene-5,6-diol
CID 10844929
dec-9-ene-2,3-diol
CID 107008756
(9E)-nonadeca-9,18-diene-6,7-diol
CID 20847648
(3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol
CID 95359672

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R)-heptadec-1-en-11,13-diyne-8,9,10-triol?
The IUPAC name of (8S,9R,10R)-heptadec-1-en-11,13-diyne-8,9,10-triol (CID 162905803) is (8S,9R,10R)-heptadec-1-en-11,13-diyne-8,9,10-triol.
What is the SMILES notation for (8S,9R,10R)-heptadec-1-en-11,13-diyne-8,9,10-triol?
The canonical SMILES for (8S,9R,10R)-heptadec-1-en-11,13-diyne-8,9,10-triol is C=CCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCCC.
What is the InChIKey of (8S,9R,10R)-heptadec-1-en-11,13-diyne-8,9,10-triol?
The InChIKey is VTJDJUWUGQEKRI-GVDBMIGSSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-5-7-9-11-13-15(18)17(20)16(19)14-12-10-8-6-4-2/h3,15-20H,1,4-7,9,11,13H2,2H3/t15-,16+,17+/m0/s1.
What are the key properties of (8S,9R,10R)-heptadec-1-en-11,13-diyne-8,9,10-triol?
(8S,9R,10R)-heptadec-1-en-11,13-diyne-8,9,10-triol has a molecular weight of 278.39 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R)-heptadec-1-en-11,13-diyne-8,9,10-triol is sourced from PubChem (CID 162905803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).