disodium;3,4-diethylphthalate

C12H12Na2O4 — CID 140970189

IUPACdisodium;3,4-diethylphthalate
SMILESCCc1ccc(C(=O)[O-])c(C(=O)[O-])c1CC.[Na+].[Na+]
InChIInChI=1S/C12H14O4.2Na/c1-3-7-5-6-9(11(13)14)10(12(15)16)8(7)4-2;;/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeySFZOLESYBVZOSF-UHFFFAOYSA-L
MW266.20 g/mol
LogP-6.45
Rot. Bonds4

About disodium;3,4-diethylphthalate

disodium;3,4-diethylphthalate (PubChem CID 140970189) has the molecular formula C12H12Na2O4 and a molecular weight of 266.20 g/mol. Its IUPAC name is disodium;3,4-diethylphthalate.

Molecular Properties

Compound Namedisodium;3,4-diethylphthalate
PubChem CID140970189
Molecular FormulaC12H12Na2O4
Molecular Weight266.20 g/mol
Exact Mass266.05
IUPAC Namedisodium;3,4-diethylphthalate
SMILESCCc1ccc(C(=O)[O-])c(C(=O)[O-])c1CC.[Na+].[Na+]
InChIInChI=1S/C12H14O4.2Na/c1-3-7-5-6-9(11(13)14)10(12(15)16)8(7)4-2;;/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeySFZOLESYBVZOSF-UHFFFAOYSA-L
XLogP-6.45
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 5-6.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

disodium;3-tert-butyl-4-ethylphthalate
CID 139676080
3,4-diethylphthalate;3-hexan-3-ylphthalate
CID 22373965
3,4-bis(2-methylpropyl)phthalate
CID 22174396
3,4-bis(3-propylsulfanylpropyl)phthalate
CID 21424475
3,4-bis(3-ethylpentyl)phthalate
CID 23514273
tetraazanium;benzene-1,2,3,4-tetracarboxylate
CID 69282657
3,4-diethylphthalic acid;tris(nitric acid)
CID 173079536
copper 4-butyl-3-methylphthalate
CID 175089468
dimethyl 3,4-diethylbenzene-1,2-dicarboperoxoate
CID 87733467
(2-benzoyl-3,4-diethylphenyl)-phenylmethanone
CID 175879744
4,5-diethylpyridine-2,3-dicarboxylate
CID 172987071
3,4-bis(hex-5-enyl)phthalate
CID 21120418

Frequently Asked Questions

What is the IUPAC name of disodium;3,4-diethylphthalate?
The IUPAC name of disodium;3,4-diethylphthalate (CID 140970189) is disodium;3,4-diethylphthalate.
What is the SMILES notation for disodium;3,4-diethylphthalate?
The canonical SMILES for disodium;3,4-diethylphthalate is CCc1ccc(C(=O)[O-])c(C(=O)[O-])c1CC.[Na+].[Na+].
What is the InChIKey of disodium;3,4-diethylphthalate?
The InChIKey is SFZOLESYBVZOSF-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H14O4.2Na/c1-3-7-5-6-9(11(13)14)10(12(15)16)8(7)4-2;;/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16);;/q;2*+1/p-2.
What are the key properties of disodium;3,4-diethylphthalate?
disodium;3,4-diethylphthalate has a molecular weight of 266.20 g/mol, XLogP of -6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3,4-diethylphthalate is sourced from PubChem (CID 140970189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).