(8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol

C17H22O2 — CID 131752714

IUPAC(8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol
SMILESC=CC(O)C#CC#C/C=C/C=C/C(O)CCCCC
InChIInChI=1S/C17H22O2/c1-3-5-10-14-17(19)15-12-9-7-6-8-11-13-16(18)4-2/h4,7,9,12,15-19H,2-3,5,10,14H2,1H3/b9-7+,15-12+
InChIKeyADJNQGJVAJRCCO-KDFHGORWSA-N
MW258.36 g/mol
LogP2.59
Rot. Bonds7

About (8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol

(8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol (PubChem CID 131752714) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol.

Molecular Properties

Compound Name(8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol
PubChem CID131752714
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol
SMILESC=CC(O)C#CC#C/C=C/C=C/C(O)CCCCC
InChIInChI=1S/C17H22O2/c1-3-5-10-14-17(19)15-12-9-7-6-8-11-13-16(18)4-2/h4,7,9,12,15-19H,2-3,5,10,14H2,1H3/b9-7+,15-12+
InChIKeyADJNQGJVAJRCCO-KDFHGORWSA-N
XLogP2.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of (8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol?
The IUPAC name of (8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol (CID 131752714) is (8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol.
What is the SMILES notation for (8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol?
The canonical SMILES for (8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol is C=CC(O)C#CC#C/C=C/C=C/C(O)CCCCC.
What is the InChIKey of (8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol?
The InChIKey is ADJNQGJVAJRCCO-KDFHGORWSA-N. The full InChI is InChI=1S/C17H22O2/c1-3-5-10-14-17(19)15-12-9-7-6-8-11-13-16(18)4-2/h4,7,9,12,15-19H,2-3,5,10,14H2,1H3/b9-7+,15-12+.
What are the key properties of (8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol?
(8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol has a molecular weight of 258.36 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol is sourced from PubChem (CID 131752714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).