(3S,8E)-heptadeca-1,8,16-trien-4,6-diyne-3,10-diol

C17H22O2 — CID 5469788

IUPAC(3S,8E)-heptadeca-1,8,16-trien-4,6-diyne-3,10-diol
SMILESC=CCCCCCC(O)/C=C/C#CC#C[C@@H](O)C=C
InChIInChI=1S/C17H22O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h3-4,12,15-19H,1-2,5-7,11,14H2/b15-12+/t16-,17?/m0/s1
InChIKeyOVQWXPMFKIYGRC-UOCOULKOSA-N
MW258.36 g/mol
LogP2.59
Rot. Bonds8

About (3S,8E)-heptadeca-1,8,16-trien-4,6-diyne-3,10-diol

(3S,8E)-heptadeca-1,8,16-trien-4,6-diyne-3,10-diol (PubChem CID 5469788) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (3S,8E)-heptadeca-1,8,16-trien-4,6-diyne-3,10-diol.

Molecular Properties

Compound Name(3S,8E)-heptadeca-1,8,16-trien-4,6-diyne-3,10-diol
PubChem CID5469788
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(3S,8E)-heptadeca-1,8,16-trien-4,6-diyne-3,10-diol
SMILESC=CCCCCCC(O)/C=C/C#CC#C[C@@H](O)C=C
InChIInChI=1S/C17H22O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h3-4,12,15-19H,1-2,5-7,11,14H2/b15-12+/t16-,17?/m0/s1
InChIKeyOVQWXPMFKIYGRC-UOCOULKOSA-N
XLogP2.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,8E)-heptadeca-1,8,16-trien-4,6-diyne-3,10-diol?
The IUPAC name of (3S,8E)-heptadeca-1,8,16-trien-4,6-diyne-3,10-diol (CID 5469788) is (3S,8E)-heptadeca-1,8,16-trien-4,6-diyne-3,10-diol.
What is the SMILES notation for (3S,8E)-heptadeca-1,8,16-trien-4,6-diyne-3,10-diol?
The canonical SMILES for (3S,8E)-heptadeca-1,8,16-trien-4,6-diyne-3,10-diol is C=CCCCCCC(O)/C=C/C#CC#C[C@@H](O)C=C.
What is the InChIKey of (3S,8E)-heptadeca-1,8,16-trien-4,6-diyne-3,10-diol?
The InChIKey is OVQWXPMFKIYGRC-UOCOULKOSA-N. The full InChI is InChI=1S/C17H22O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h3-4,12,15-19H,1-2,5-7,11,14H2/b15-12+/t16-,17?/m0/s1.
What are the key properties of (3S,8E)-heptadeca-1,8,16-trien-4,6-diyne-3,10-diol?
(3S,8E)-heptadeca-1,8,16-trien-4,6-diyne-3,10-diol has a molecular weight of 258.36 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8E)-heptadeca-1,8,16-trien-4,6-diyne-3,10-diol is sourced from PubChem (CID 5469788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).