(6E)-6-butyl-7-diethoxyphosphoryldeca-1,2,6-trien-9-yne

C18H29O3P — CID 11151486

IUPAC(6E)-6-butyl-7-diethoxyphosphoryldeca-1,2,6-trien-9-yne
SMILESC#CC/C(=C(\CCC=C=C)CCCC)P(=O)(OCC)OCC
InChIInChI=1S/C18H29O3P/c1-6-11-13-16-17(15-12-7-2)18(14-8-3)22(19,20-9-4)21-10-5/h3,11H,1,7,9-10,12-16H2,2,4-5H3/b18-17+
InChIKeyLCGYNNDHFBUPHA-ISLYRVAYSA-N
MW324.40 g/mol
LogP5.84
Rot. Bonds12

About (6E)-6-butyl-7-diethoxyphosphoryldeca-1,2,6-trien-9-yne

(6E)-6-butyl-7-diethoxyphosphoryldeca-1,2,6-trien-9-yne (PubChem CID 11151486) has the molecular formula C18H29O3P and a molecular weight of 324.40 g/mol. Its IUPAC name is (6E)-6-butyl-7-diethoxyphosphoryldeca-1,2,6-trien-9-yne.

Molecular Properties

Compound Name(6E)-6-butyl-7-diethoxyphosphoryldeca-1,2,6-trien-9-yne
PubChem CID11151486
Molecular FormulaC18H29O3P
Molecular Weight324.40 g/mol
Exact Mass324.19
IUPAC Name(6E)-6-butyl-7-diethoxyphosphoryldeca-1,2,6-trien-9-yne
SMILESC#CC/C(=C(\CCC=C=C)CCCC)P(=O)(OCC)OCC
InChIInChI=1S/C18H29O3P/c1-6-11-13-16-17(15-12-7-2)18(14-8-3)22(19,20-9-4)21-10-5/h3,11H,1,7,9-10,12-16H2,2,4-5H3/b18-17+
InChIKeyLCGYNNDHFBUPHA-ISLYRVAYSA-N
XLogP5.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.40
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Diethoxyphosphorylethynyl)cyclohexene
CID 11085937
(4E)-5-butyl-4-diethoxyphosphoryldeca-1,4,9-triene
CID 11255925
(6E)-4,4-bis(diethoxyphosphoryl)-7,11-dimethyldodeca-6,10-dien-1-yne
CID 102244037

Frequently Asked Questions

What is the IUPAC name of (6E)-6-butyl-7-diethoxyphosphoryldeca-1,2,6-trien-9-yne?
The IUPAC name of (6E)-6-butyl-7-diethoxyphosphoryldeca-1,2,6-trien-9-yne (CID 11151486) is (6E)-6-butyl-7-diethoxyphosphoryldeca-1,2,6-trien-9-yne.
What is the SMILES notation for (6E)-6-butyl-7-diethoxyphosphoryldeca-1,2,6-trien-9-yne?
The canonical SMILES for (6E)-6-butyl-7-diethoxyphosphoryldeca-1,2,6-trien-9-yne is C#CC/C(=C(\CCC=C=C)CCCC)P(=O)(OCC)OCC.
What is the InChIKey of (6E)-6-butyl-7-diethoxyphosphoryldeca-1,2,6-trien-9-yne?
The InChIKey is LCGYNNDHFBUPHA-ISLYRVAYSA-N. The full InChI is InChI=1S/C18H29O3P/c1-6-11-13-16-17(15-12-7-2)18(14-8-3)22(19,20-9-4)21-10-5/h3,11H,1,7,9-10,12-16H2,2,4-5H3/b18-17+.
What are the key properties of (6E)-6-butyl-7-diethoxyphosphoryldeca-1,2,6-trien-9-yne?
(6E)-6-butyl-7-diethoxyphosphoryldeca-1,2,6-trien-9-yne has a molecular weight of 324.40 g/mol, XLogP of 5.84, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-butyl-7-diethoxyphosphoryldeca-1,2,6-trien-9-yne is sourced from PubChem (CID 11151486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).