methyl (2Z,6E,10E)-3-diethoxyphosphoryloxy-12-hydroxy-7,11-dimethyldodeca-2,6,10-trienoate

C19H33O7P — CID 10763738

IUPACmethyl (2Z,6E,10E)-3-diethoxyphosphoryloxy-12-hydroxy-7,11-dimethyldodeca-2,6,10-trienoate
SMILESCCOP(=O)(OCC)O/C(=C\C(=O)OC)CC/C=C(\C)CC/C=C(\C)CO
InChIInChI=1S/C19H33O7P/c1-6-24-27(22,25-7-2)26-18(14-19(21)23-5)13-9-11-16(3)10-8-12-17(4)15-20/h11-12,14,20H,6-10,13,15H2,1-5H3/b16-11+,17-12+,18-14-
InChIKeyVUEYCYNQIXYWOO-GWMWTLSGSA-N
MW404.44 g/mol
LogP4.69
Rot. Bonds14

About methyl (2Z,6E,10E)-3-diethoxyphosphoryloxy-12-hydroxy-7,11-dimethyldodeca-2,6,10-trienoate

methyl (2Z,6E,10E)-3-diethoxyphosphoryloxy-12-hydroxy-7,11-dimethyldodeca-2,6,10-trienoate (PubChem CID 10763738) has the molecular formula C19H33O7P and a molecular weight of 404.44 g/mol. Its IUPAC name is methyl (2Z,6E,10E)-3-diethoxyphosphoryloxy-12-hydroxy-7,11-dimethyldodeca-2,6,10-trienoate.

Molecular Properties

Compound Namemethyl (2Z,6E,10E)-3-diethoxyphosphoryloxy-12-hydroxy-7,11-dimethyldodeca-2,6,10-trienoate
PubChem CID10763738
Molecular FormulaC19H33O7P
Molecular Weight404.44 g/mol
Exact Mass404.20
IUPAC Namemethyl (2Z,6E,10E)-3-diethoxyphosphoryloxy-12-hydroxy-7,11-dimethyldodeca-2,6,10-trienoate
SMILESCCOP(=O)(OCC)O/C(=C\C(=O)OC)CC/C=C(\C)CC/C=C(\C)CO
InChIInChI=1S/C19H33O7P/c1-6-24-27(22,25-7-2)26-18(14-19(21)23-5)13-9-11-16(3)10-8-12-17(4)15-20/h11-12,14,20H,6-10,13,15H2,1-5H3/b16-11+,17-12+,18-14-
InChIKeyVUEYCYNQIXYWOO-GWMWTLSGSA-N
XLogP4.69
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2Z,6E,10E)-3-diethoxyphosphoryloxy-12-hydroxy-7,11-dimethyldodeca-2,6,10-trienoate?
The IUPAC name of methyl (2Z,6E,10E)-3-diethoxyphosphoryloxy-12-hydroxy-7,11-dimethyldodeca-2,6,10-trienoate (CID 10763738) is methyl (2Z,6E,10E)-3-diethoxyphosphoryloxy-12-hydroxy-7,11-dimethyldodeca-2,6,10-trienoate.
What is the SMILES notation for methyl (2Z,6E,10E)-3-diethoxyphosphoryloxy-12-hydroxy-7,11-dimethyldodeca-2,6,10-trienoate?
The canonical SMILES for methyl (2Z,6E,10E)-3-diethoxyphosphoryloxy-12-hydroxy-7,11-dimethyldodeca-2,6,10-trienoate is CCOP(=O)(OCC)O/C(=C\C(=O)OC)CC/C=C(\C)CC/C=C(\C)CO.
What is the InChIKey of methyl (2Z,6E,10E)-3-diethoxyphosphoryloxy-12-hydroxy-7,11-dimethyldodeca-2,6,10-trienoate?
The InChIKey is VUEYCYNQIXYWOO-GWMWTLSGSA-N. The full InChI is InChI=1S/C19H33O7P/c1-6-24-27(22,25-7-2)26-18(14-19(21)23-5)13-9-11-16(3)10-8-12-17(4)15-20/h11-12,14,20H,6-10,13,15H2,1-5H3/b16-11+,17-12+,18-14-.
What are the key properties of methyl (2Z,6E,10E)-3-diethoxyphosphoryloxy-12-hydroxy-7,11-dimethyldodeca-2,6,10-trienoate?
methyl (2Z,6E,10E)-3-diethoxyphosphoryloxy-12-hydroxy-7,11-dimethyldodeca-2,6,10-trienoate has a molecular weight of 404.44 g/mol, XLogP of 4.69, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,6E,10E)-3-diethoxyphosphoryloxy-12-hydroxy-7,11-dimethyldodeca-2,6,10-trienoate is sourced from PubChem (CID 10763738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).