1-O-ethyl 4-O-propyl 2-diethoxyphosphorylbutanedioate;1-methyl-3-methylidenecyclohexane

C21H39O7P — CID 155716435

IUPAC1-O-ethyl 4-O-propyl 2-diethoxyphosphorylbutanedioate;1-methyl-3-methylidenecyclohexane
SMILESC=C1CCCC(C)C1.CCCOC(=O)CC(C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C13H25O7P.C8H14/c1-5-9-18-12(14)10-11(13(15)17-6-2)21(16,19-7-3)20-8-4;1-7-4-3-5-8(2)6-7/h11H,5-10H2,1-4H3;8H,1,3-6H2,2H3
InChIKeyOJYHUTPFFQMOQA-UHFFFAOYSA-N
MW434.51 g/mol
LogP5.28
Rot. Bonds11

About 1-O-ethyl 4-O-propyl 2-diethoxyphosphorylbutanedioate;1-methyl-3-methylidenecyclohexane

1-O-ethyl 4-O-propyl 2-diethoxyphosphorylbutanedioate;1-methyl-3-methylidenecyclohexane (PubChem CID 155716435) has the molecular formula C21H39O7P and a molecular weight of 434.51 g/mol. Its IUPAC name is 1-O-ethyl 4-O-propyl 2-diethoxyphosphorylbutanedioate;1-methyl-3-methylidenecyclohexane.

Molecular Properties

Compound Name1-O-ethyl 4-O-propyl 2-diethoxyphosphorylbutanedioate;1-methyl-3-methylidenecyclohexane
PubChem CID155716435
Molecular FormulaC21H39O7P
Molecular Weight434.51 g/mol
Exact Mass434.24
IUPAC Name1-O-ethyl 4-O-propyl 2-diethoxyphosphorylbutanedioate;1-methyl-3-methylidenecyclohexane
SMILESC=C1CCCC(C)C1.CCCOC(=O)CC(C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C13H25O7P.C8H14/c1-5-9-18-12(14)10-11(13(15)17-6-2)21(16,19-7-3)20-8-4;1-7-4-3-5-8(2)6-7/h11H,5-10H2,1-4H3;8H,1,3-6H2,2H3
InChIKeyOJYHUTPFFQMOQA-UHFFFAOYSA-N
XLogP5.28
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 4-O-propyl 2-diethoxyphosphorylbutanedioate;1-methyl-3-methylidenecyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-ethyl 4-O-(4-methylheptan-4-yl) 2-diethoxyphosphorylbutanedioate
CID 164929031
ethyl (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
4-O-tert-butyl 1-O-ethyl 2-[ethoxy(methyl)phosphoryl]butanedioate
CID 158206263
ethyl 2-diethoxyphosphoryltridecanoate
CID 56931385
ethyl (2S)-2-diethoxyphosphorylhexadecanoate
CID 98633198
ethyl (2E)-2-(3-methylcyclohexylidene)propanoate
CID 102005567
ethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate
CID 86612914
(3-methylidenecyclohexyl) propanoate
CID 165014730
ethyl 2-diethoxyphosphoryl-5-fluoropentanoate
CID 86678426
4-methyl-2-propoxycarbonylcyclohexene-1-carboxylic acid
CID 70236803
ethyl 2-hydroxy-2-(4-methyl-2-oxocyclopentyl)acetate
CID 13174427
2,5-bis(diethoxyphosphoryl)hexanedioic acid
CID 54116909

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-propyl 2-diethoxyphosphorylbutanedioate;1-methyl-3-methylidenecyclohexane?
The IUPAC name of 1-O-ethyl 4-O-propyl 2-diethoxyphosphorylbutanedioate;1-methyl-3-methylidenecyclohexane (CID 155716435) is 1-O-ethyl 4-O-propyl 2-diethoxyphosphorylbutanedioate;1-methyl-3-methylidenecyclohexane.
What is the SMILES notation for 1-O-ethyl 4-O-propyl 2-diethoxyphosphorylbutanedioate;1-methyl-3-methylidenecyclohexane?
The canonical SMILES for 1-O-ethyl 4-O-propyl 2-diethoxyphosphorylbutanedioate;1-methyl-3-methylidenecyclohexane is C=C1CCCC(C)C1.CCCOC(=O)CC(C(=O)OCC)P(=O)(OCC)OCC.
What is the InChIKey of 1-O-ethyl 4-O-propyl 2-diethoxyphosphorylbutanedioate;1-methyl-3-methylidenecyclohexane?
The InChIKey is OJYHUTPFFQMOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O7P.C8H14/c1-5-9-18-12(14)10-11(13(15)17-6-2)21(16,19-7-3)20-8-4;1-7-4-3-5-8(2)6-7/h11H,5-10H2,1-4H3;8H,1,3-6H2,2H3.
What are the key properties of 1-O-ethyl 4-O-propyl 2-diethoxyphosphorylbutanedioate;1-methyl-3-methylidenecyclohexane?
1-O-ethyl 4-O-propyl 2-diethoxyphosphorylbutanedioate;1-methyl-3-methylidenecyclohexane has a molecular weight of 434.51 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-propyl 2-diethoxyphosphorylbutanedioate;1-methyl-3-methylidenecyclohexane is sourced from PubChem (CID 155716435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).