butylphosphane;diethyl benzene-1,2-dicarboxylate

C16H25O4P — CID 160516676

IUPACbutylphosphane;diethyl benzene-1,2-dicarboxylate
SMILESCCCCP.CCOC(=O)c1ccccc1C(=O)OCC
InChIInChI=1S/C12H14O4.C4H11P/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2;1-2-3-4-5/h5-8H,3-4H2,1-2H3;2-5H2,1H3
InChIKeyQTTCQRZQJSWGEW-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.70
Rot. Bonds6

About butylphosphane;diethyl benzene-1,2-dicarboxylate

butylphosphane;diethyl benzene-1,2-dicarboxylate (PubChem CID 160516676) has the molecular formula C16H25O4P and a molecular weight of 312.35 g/mol. Its IUPAC name is butylphosphane;diethyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebutylphosphane;diethyl benzene-1,2-dicarboxylate
PubChem CID160516676
Molecular FormulaC16H25O4P
Molecular Weight312.35 g/mol
Exact Mass312.15
IUPAC Namebutylphosphane;diethyl benzene-1,2-dicarboxylate
SMILESCCCCP.CCOC(=O)c1ccccc1C(=O)OCC
InChIInChI=1S/C12H14O4.C4H11P/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2;1-2-3-4-5/h5-8H,3-4H2,1-2H3;2-5H2,1H3
InChIKeyQTTCQRZQJSWGEW-UHFFFAOYSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
dibutyl benzene-1,2-dicarboxylate
CID 69108201
diethyl benzene-1,2-dicarboxylate;tetradecyl 2-hydroxypropanoate
CID 139331739
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
acetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid
CID 70257959
diethyl benzene-1,2-dicarboxylate;(4-methylphenyl)phosphane
CID 174586707
ditridecyl benzene-1,2-dicarboxylate
CID 8379
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
diicosyl benzene-1,2-dicarboxylate
CID 22491819

Frequently Asked Questions

What is the IUPAC name of butylphosphane;diethyl benzene-1,2-dicarboxylate?
The IUPAC name of butylphosphane;diethyl benzene-1,2-dicarboxylate (CID 160516676) is butylphosphane;diethyl benzene-1,2-dicarboxylate.
What is the SMILES notation for butylphosphane;diethyl benzene-1,2-dicarboxylate?
The canonical SMILES for butylphosphane;diethyl benzene-1,2-dicarboxylate is CCCCP.CCOC(=O)c1ccccc1C(=O)OCC.
What is the InChIKey of butylphosphane;diethyl benzene-1,2-dicarboxylate?
The InChIKey is QTTCQRZQJSWGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.C4H11P/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2;1-2-3-4-5/h5-8H,3-4H2,1-2H3;2-5H2,1H3.
What are the key properties of butylphosphane;diethyl benzene-1,2-dicarboxylate?
butylphosphane;diethyl benzene-1,2-dicarboxylate has a molecular weight of 312.35 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butylphosphane;diethyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 160516676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).