3,4-diethylphthalate;3-hexan-3-ylphthalate

C26H28O8-4 — CID 22373965

IUPAC3,4-diethylphthalate;3-hexan-3-ylphthalate
SMILESCCCC(CC)c1cccc(C(=O)[O-])c1C(=O)[O-].CCc1ccc(C(=O)[O-])c(C(=O)[O-])c1CC
InChIInChI=1S/C14H18O4.C12H14O4/c1-3-6-9(4-2)10-7-5-8-11(13(15)16)12(10)14(17)18;1-3-7-5-6-9(11(13)14)10(12(15)16)8(7)4-2/h5,7-9H,3-4,6H2,1-2H3,(H,15,16)(H,17,18);5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)/p-4
InChIKeyGPQYVCJIEBFPNH-UHFFFAOYSA-J
MW468.50 g/mol
LogP0.25
Rot. Bonds10

About 3,4-diethylphthalate;3-hexan-3-ylphthalate

3,4-diethylphthalate;3-hexan-3-ylphthalate (PubChem CID 22373965) has the molecular formula C26H28O8-4 and a molecular weight of 468.50 g/mol. Its IUPAC name is 3,4-diethylphthalate;3-hexan-3-ylphthalate.

Molecular Properties

Compound Name3,4-diethylphthalate;3-hexan-3-ylphthalate
PubChem CID22373965
Molecular FormulaC26H28O8-4
Molecular Weight468.50 g/mol
Exact Mass468.18
IUPAC Name3,4-diethylphthalate;3-hexan-3-ylphthalate
SMILESCCCC(CC)c1cccc(C(=O)[O-])c1C(=O)[O-].CCc1ccc(C(=O)[O-])c(C(=O)[O-])c1CC
InChIInChI=1S/C14H18O4.C12H14O4/c1-3-6-9(4-2)10-7-5-8-11(13(15)16)12(10)14(17)18;1-3-7-5-6-9(11(13)14)10(12(15)16)8(7)4-2/h5,7-9H,3-4,6H2,1-2H3,(H,15,16)(H,17,18);5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)/p-4
InChIKeyGPQYVCJIEBFPNH-UHFFFAOYSA-J
XLogP0.25
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

disodium;3,4-diethylphthalate
CID 140970189
3,4-bis(3-ethylpentyl)phthalate
CID 23514273
3,4-bis(6-methylheptan-3-yl)phthalate
CID 71436144
ethane;1-ethyl-2-hexan-3-ylbenzene
CID 165145601
3-butylphthalate
CID 22401953
3,4-bis(2-methylpropyl)phthalate
CID 22174396
disodium;3-tert-butyl-4-ethylphthalate
CID 139676080
bis(3-butylphthalate);cobalt
CID 158616915
3,4-bis(3-propylsulfanylpropyl)phthalate
CID 21424475
benzene-1,2,3-tricarboxylate;tris(tetraethylazanium)
CID 171478300
trimagnesium bis(benzene-1,2,3-tricarboxylate)
CID 67068179
2,4-bis(2-ethylhexyl)benzene-1,3-dicarboxylate
CID 22020305

Frequently Asked Questions

What is the IUPAC name of 3,4-diethylphthalate;3-hexan-3-ylphthalate?
The IUPAC name of 3,4-diethylphthalate;3-hexan-3-ylphthalate (CID 22373965) is 3,4-diethylphthalate;3-hexan-3-ylphthalate.
What is the SMILES notation for 3,4-diethylphthalate;3-hexan-3-ylphthalate?
The canonical SMILES for 3,4-diethylphthalate;3-hexan-3-ylphthalate is CCCC(CC)c1cccc(C(=O)[O-])c1C(=O)[O-].CCc1ccc(C(=O)[O-])c(C(=O)[O-])c1CC.
What is the InChIKey of 3,4-diethylphthalate;3-hexan-3-ylphthalate?
The InChIKey is GPQYVCJIEBFPNH-UHFFFAOYSA-J. The full InChI is InChI=1S/C14H18O4.C12H14O4/c1-3-6-9(4-2)10-7-5-8-11(13(15)16)12(10)14(17)18;1-3-7-5-6-9(11(13)14)10(12(15)16)8(7)4-2/h5,7-9H,3-4,6H2,1-2H3,(H,15,16)(H,17,18);5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)/p-4.
What are the key properties of 3,4-diethylphthalate;3-hexan-3-ylphthalate?
3,4-diethylphthalate;3-hexan-3-ylphthalate has a molecular weight of 468.50 g/mol, XLogP of 0.25, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethylphthalate;3-hexan-3-ylphthalate is sourced from PubChem (CID 22373965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).