1-O-ethyl 4-O-(4-methylheptan-4-yl) 2-diethoxyphosphorylbutanedioate

C18H35O7P — CID 164929031

IUPAC1-O-ethyl 4-O-(4-methylheptan-4-yl) 2-diethoxyphosphorylbutanedioate
SMILESCCCC(C)(CCC)OC(=O)CC(C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C18H35O7P/c1-7-12-18(6,13-8-2)25-16(19)14-15(17(20)22-9-3)26(21,23-10-4)24-11-5/h15H,7-14H2,1-6H3
InChIKeyUFMOQTLNUAJMTJ-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.48
Rot. Bonds14

About 1-O-ethyl 4-O-(4-methylheptan-4-yl) 2-diethoxyphosphorylbutanedioate

1-O-ethyl 4-O-(4-methylheptan-4-yl) 2-diethoxyphosphorylbutanedioate (PubChem CID 164929031) has the molecular formula C18H35O7P and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(4-methylheptan-4-yl) 2-diethoxyphosphorylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(4-methylheptan-4-yl) 2-diethoxyphosphorylbutanedioate
PubChem CID164929031
Molecular FormulaC18H35O7P
Molecular Weight394.45 g/mol
Exact Mass394.21
IUPAC Name1-O-ethyl 4-O-(4-methylheptan-4-yl) 2-diethoxyphosphorylbutanedioate
SMILESCCCC(C)(CCC)OC(=O)CC(C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C18H35O7P/c1-7-12-18(6,13-8-2)25-16(19)14-15(17(20)22-9-3)26(21,23-10-4)24-11-5/h15H,7-14H2,1-6H3
InChIKeyUFMOQTLNUAJMTJ-UHFFFAOYSA-N
XLogP4.48
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-O-tert-butyl 1-O-ethyl 2-[ethoxy(methyl)phosphoryl]butanedioate
CID 158206263
ethyl (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
ethyl 2-diethoxyphosphoryltridecanoate
CID 56931385
ethyl (2S)-2-diethoxyphosphorylhexadecanoate
CID 98633198
ethyl 2-diethoxyphosphoryl-5-fluoropentanoate
CID 86678426
1-O-ethyl 4-O-propyl 2-diethoxyphosphorylbutanedioate;1-methyl-3-methylidenecyclohexane
CID 155716435
CID 155716432
CID 155716432
tert-butyl 2-amino-2-diethoxyphosphorylacetate
CID 10945397
tert-butyl 2-diethoxyphosphoryl-4-(2-nonanoylhydrazinyl)-4-oxobutanoate
CID 156545678
4-methylheptan-4-yl pentanoate
CID 170214074
tert-butyl 2-(2-chloroethoxy)-2-diethoxyphosphorylacetate
CID 86602493
ethyl 2-[bis(2,2,2-trifluoroethoxy)phosphoryl]butanoate
CID 10926473

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(4-methylheptan-4-yl) 2-diethoxyphosphorylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-(4-methylheptan-4-yl) 2-diethoxyphosphorylbutanedioate (CID 164929031) is 1-O-ethyl 4-O-(4-methylheptan-4-yl) 2-diethoxyphosphorylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(4-methylheptan-4-yl) 2-diethoxyphosphorylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-(4-methylheptan-4-yl) 2-diethoxyphosphorylbutanedioate is CCCC(C)(CCC)OC(=O)CC(C(=O)OCC)P(=O)(OCC)OCC.
What is the InChIKey of 1-O-ethyl 4-O-(4-methylheptan-4-yl) 2-diethoxyphosphorylbutanedioate?
The InChIKey is UFMOQTLNUAJMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35O7P/c1-7-12-18(6,13-8-2)25-16(19)14-15(17(20)22-9-3)26(21,23-10-4)24-11-5/h15H,7-14H2,1-6H3.
What are the key properties of 1-O-ethyl 4-O-(4-methylheptan-4-yl) 2-diethoxyphosphorylbutanedioate?
1-O-ethyl 4-O-(4-methylheptan-4-yl) 2-diethoxyphosphorylbutanedioate has a molecular weight of 394.45 g/mol, XLogP of 4.48, 14 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-(4-methylheptan-4-yl) 2-diethoxyphosphorylbutanedioate is sourced from PubChem (CID 164929031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).