dibutyl benzene-1,2-dicarboxylate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

C22H36O7 — CID 67593623

IUPACdibutyl benzene-1,2-dicarboxylate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESCCC(CO)(CO)CO.CCCCOC(=O)c1ccccc1C(=O)OCCCC
InChIInChI=1S/C16H22O4.C6H14O3/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2;1-2-6(3-7,4-8)5-9/h7-10H,3-6,11-12H2,1-2H3;7-9H,2-5H2,1H3
InChIKeyIXMYHMGAELRDCM-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.96
Rot. Bonds12

About dibutyl benzene-1,2-dicarboxylate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

dibutyl benzene-1,2-dicarboxylate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 67593623) has the molecular formula C22H36O7 and a molecular weight of 412.52 g/mol. Its IUPAC name is dibutyl benzene-1,2-dicarboxylate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Namedibutyl benzene-1,2-dicarboxylate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
PubChem CID67593623
Molecular FormulaC22H36O7
Molecular Weight412.52 g/mol
Exact Mass412.25
IUPAC Namedibutyl benzene-1,2-dicarboxylate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESCCC(CO)(CO)CO.CCCCOC(=O)c1ccccc1C(=O)OCCCC
InChIInChI=1S/C16H22O4.C6H14O3/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2;1-2-6(3-7,4-8)5-9/h7-10H,3-6,11-12H2,1-2H3;7-9H,2-5H2,1H3
InChIKeyIXMYHMGAELRDCM-UHFFFAOYSA-N
XLogP2.96
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
dibutyl benzene-1,2-dicarboxylate;2-(2-hydroxyethoxy)ethanol
CID 21326814
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of dibutyl benzene-1,2-dicarboxylate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of dibutyl benzene-1,2-dicarboxylate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (CID 67593623) is dibutyl benzene-1,2-dicarboxylate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for dibutyl benzene-1,2-dicarboxylate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for dibutyl benzene-1,2-dicarboxylate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is CCC(CO)(CO)CO.CCCCOC(=O)c1ccccc1C(=O)OCCCC.
What is the InChIKey of dibutyl benzene-1,2-dicarboxylate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is IXMYHMGAELRDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.C6H14O3/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2;1-2-6(3-7,4-8)5-9/h7-10H,3-6,11-12H2,1-2H3;7-9H,2-5H2,1H3.
What are the key properties of dibutyl benzene-1,2-dicarboxylate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
dibutyl benzene-1,2-dicarboxylate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 412.52 g/mol, XLogP of 2.96, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl benzene-1,2-dicarboxylate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 67593623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).