disodium;3-tert-butyl-4-ethylphthalate

C14H16Na2O4 — CID 139676080

IUPACdisodium;3-tert-butyl-4-ethylphthalate
SMILESCCc1ccc(C(=O)[O-])c(C(=O)[O-])c1C(C)(C)C.[Na+].[Na+]
InChIInChI=1S/C14H18O4.2Na/c1-5-8-6-7-9(12(15)16)10(13(17)18)11(8)14(2,3)4;;/h6-7H,5H2,1-4H3,(H,15,16)(H,17,18);;/q;2*+1/p-2
InChIKeyKRLTWJMSJFSDQF-UHFFFAOYSA-L
MW294.26 g/mol
LogP-5.72
Rot. Bonds3

About disodium;3-tert-butyl-4-ethylphthalate

disodium;3-tert-butyl-4-ethylphthalate (PubChem CID 139676080) has the molecular formula C14H16Na2O4 and a molecular weight of 294.26 g/mol. Its IUPAC name is disodium;3-tert-butyl-4-ethylphthalate.

Molecular Properties

Compound Namedisodium;3-tert-butyl-4-ethylphthalate
PubChem CID139676080
Molecular FormulaC14H16Na2O4
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC Namedisodium;3-tert-butyl-4-ethylphthalate
SMILESCCc1ccc(C(=O)[O-])c(C(=O)[O-])c1C(C)(C)C.[Na+].[Na+]
InChIInChI=1S/C14H18O4.2Na/c1-5-8-6-7-9(12(15)16)10(13(17)18)11(8)14(2,3)4;;/h6-7H,5H2,1-4H3,(H,15,16)(H,17,18);;/q;2*+1/p-2
InChIKeyKRLTWJMSJFSDQF-UHFFFAOYSA-L
XLogP-5.72
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 5-5.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

disodium;3,4-diethylphthalate
CID 140970189
3,4-bis(2-methylpropyl)phthalate
CID 22174396
tetraazanium;benzene-1,2,3,4-tetracarboxylate
CID 69282657
copper 4-butyl-3-methylphthalate
CID 175089468
2,3-ditert-butyl-4-ethylphenol
CID 18994457
3-ethyl-2-(trifluoromethyl)benzoate
CID 53405985
3,4-bis(3-ethylpentyl)phthalate
CID 23514273
6-tert-butyl-2-ethylpyridine-3,4-dicarboxylate
CID 6947394
3,4-diethylphthalate;3-hexan-3-ylphthalate
CID 22373965
benzene-1,2,3,4-tetracarboxylate;tetrakis(bis(2-methoxyethyl)azanium)
CID 67441557
bis(2-ethylbenzoate);lead(2+)
CID 101297382
barium(2+);bis(2-ethylbenzoate)
CID 101299927

Frequently Asked Questions

What is the IUPAC name of disodium;3-tert-butyl-4-ethylphthalate?
The IUPAC name of disodium;3-tert-butyl-4-ethylphthalate (CID 139676080) is disodium;3-tert-butyl-4-ethylphthalate.
What is the SMILES notation for disodium;3-tert-butyl-4-ethylphthalate?
The canonical SMILES for disodium;3-tert-butyl-4-ethylphthalate is CCc1ccc(C(=O)[O-])c(C(=O)[O-])c1C(C)(C)C.[Na+].[Na+].
What is the InChIKey of disodium;3-tert-butyl-4-ethylphthalate?
The InChIKey is KRLTWJMSJFSDQF-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H18O4.2Na/c1-5-8-6-7-9(12(15)16)10(13(17)18)11(8)14(2,3)4;;/h6-7H,5H2,1-4H3,(H,15,16)(H,17,18);;/q;2*+1/p-2.
What are the key properties of disodium;3-tert-butyl-4-ethylphthalate?
disodium;3-tert-butyl-4-ethylphthalate has a molecular weight of 294.26 g/mol, XLogP of -5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-tert-butyl-4-ethylphthalate is sourced from PubChem (CID 139676080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).