methyl 3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate

C19H33O6P — CID 85275438

IUPACmethyl 3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate
SMILESCCOP(=O)(OCC)OC(=CC(=O)OC)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C19H33O6P/c1-7-23-26(21,24-8-2)25-18(15-19(20)22-6)14-10-13-17(5)12-9-11-16(3)4/h11,13,15H,7-10,12,14H2,1-6H3
InChIKeyXMIOMKNZAIDDLW-UHFFFAOYSA-N
MW388.44 g/mol
LogP5.71
Rot. Bonds13

About methyl 3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate

methyl 3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate (PubChem CID 85275438) has the molecular formula C19H33O6P and a molecular weight of 388.44 g/mol. Its IUPAC name is methyl 3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate.

Molecular Properties

Compound Namemethyl 3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate
PubChem CID85275438
Molecular FormulaC19H33O6P
Molecular Weight388.44 g/mol
Exact Mass388.20
IUPAC Namemethyl 3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate
SMILESCCOP(=O)(OCC)OC(=CC(=O)OC)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C19H33O6P/c1-7-23-26(21,24-8-2)25-18(15-19(20)22-6)14-10-13-17(5)12-9-11-16(3)4/h11,13,15H,7-10,12,14H2,1-6H3
InChIKeyXMIOMKNZAIDDLW-UHFFFAOYSA-N
XLogP5.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate?
The IUPAC name of methyl 3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate (CID 85275438) is methyl 3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate.
What is the SMILES notation for methyl 3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate?
The canonical SMILES for methyl 3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate is CCOP(=O)(OCC)OC(=CC(=O)OC)CCC=C(C)CCC=C(C)C.
What is the InChIKey of methyl 3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate?
The InChIKey is XMIOMKNZAIDDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33O6P/c1-7-23-26(21,24-8-2)25-18(15-19(20)22-6)14-10-13-17(5)12-9-11-16(3)4/h11,13,15H,7-10,12,14H2,1-6H3.
What are the key properties of methyl 3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate?
methyl 3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate has a molecular weight of 388.44 g/mol, XLogP of 5.71, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-diethoxyphosphoryloxy-7,11-dimethyldodeca-2,6,10-trienoate is sourced from PubChem (CID 85275438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).