(14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol

C17H22O2 — CID 90698852

IUPAC(14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol
SMILESCCC[C@@H](O)C=CC=CC=CC#CC#CCCCO
InChIInChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/t17-/m1/s1
InChIKeyFQVNSJQTSOVRKZ-QGZVFWFLSA-N
MW258.36 g/mol
LogP2.60
Rot. Bonds7

About (14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol

(14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol (PubChem CID 90698852) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol.

Molecular Properties

Compound Name(14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol
PubChem CID90698852
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol
SMILESCCC[C@@H](O)C=CC=CC=CC#CC#CCCCO
InChIInChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/t17-/m1/s1
InChIKeyFQVNSJQTSOVRKZ-QGZVFWFLSA-N
XLogP2.60
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 ≤ 52.60
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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Related Compounds

Cicutoxin
CID 25265910
Falcarindiol
CID 5281148
Oenanthotoxin
CID 44138996
Bupleurotoxin
CID 44613554
Heptadeca-1,9-diene-4,6-diyne-3,8-diol
CID 5317309
Dihydrooenanthotoxin
CID 44138864
1,9-Heptadecadiene-4,6-diyne-3,8-diol
CID 6436239
Virol B
CID 10753985
Virol A
CID 11108083
Oplopandiol
CID 6474833
8,12-Heptadecatriene-4,6-diyne-1,14-diol, (E,E,E)-(-)-
CID 5281132
Dendroarboreol A
CID 5469787

Frequently Asked Questions

What is the IUPAC name of (14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol?
The IUPAC name of (14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol (CID 90698852) is (14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol.
What is the SMILES notation for (14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol?
The canonical SMILES for (14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol is CCC[C@@H](O)C=CC=CC=CC#CC#CCCCO.
What is the InChIKey of (14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol?
The InChIKey is FQVNSJQTSOVRKZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/t17-/m1/s1.
What are the key properties of (14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol?
(14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol has a molecular weight of 258.36 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol is sourced from PubChem (CID 90698852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).