(8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol

C17H24O2 — CID 11108083

IUPAC(8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol
SMILESCCCCC[C@H](O)/C=C/C=C/C#CC#CCCCO
InChIInChI=1S/C17H24O2/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18/h7,9,12,15,17-19H,2-3,10-11,13-14,16H2,1H3/b9-7+,15-12+/t17-/m0/s1
InChIKeyUYZBGAFJAALREV-WHLLTAFYSA-N
MW260.38 g/mol
LogP2.82
Rot. Bonds8

About (8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol

(8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol (PubChem CID 11108083) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol.

Molecular Properties

Compound Name(8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol
PubChem CID11108083
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol
SMILESCCCCC[C@H](O)/C=C/C=C/C#CC#CCCCO
InChIInChI=1S/C17H24O2/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18/h7,9,12,15,17-19H,2-3,10-11,13-14,16H2,1H3/b9-7+,15-12+/t17-/m0/s1
InChIKeyUYZBGAFJAALREV-WHLLTAFYSA-N
XLogP2.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol?
The IUPAC name of (8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol (CID 11108083) is (8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol.
What is the SMILES notation for (8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol?
The canonical SMILES for (8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol is CCCCC[C@H](O)/C=C/C=C/C#CC#CCCCO.
What is the InChIKey of (8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol?
The InChIKey is UYZBGAFJAALREV-WHLLTAFYSA-N. The full InChI is InChI=1S/C17H24O2/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18/h7,9,12,15,17-19H,2-3,10-11,13-14,16H2,1H3/b9-7+,15-12+/t17-/m0/s1.
What are the key properties of (8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol?
(8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol has a molecular weight of 260.38 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol is sourced from PubChem (CID 11108083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).