copper 4-butyl-3-methylphthalate

C13H14CuO4 — CID 175089468

IUPACcopper 4-butyl-3-methylphthalate
SMILESCCCCc1ccc(C(=O)[O-])c(C(=O)[O-])c1C.[Cu+2]
InChIInChI=1S/C13H16O4.Cu/c1-3-4-5-9-6-7-10(12(14)15)11(8(9)2)13(16)17;/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17);/q;+2/p-2
InChIKeyGLQOAVLZZVSSNW-UHFFFAOYSA-L
MW297.80 g/mol
LogP0.06
Rot. Bonds5

About copper 4-butyl-3-methylphthalate

copper 4-butyl-3-methylphthalate (PubChem CID 175089468) has the molecular formula C13H14CuO4 and a molecular weight of 297.80 g/mol. Its IUPAC name is copper 4-butyl-3-methylphthalate.

Molecular Properties

Compound Namecopper 4-butyl-3-methylphthalate
PubChem CID175089468
Molecular FormulaC13H14CuO4
Molecular Weight297.80 g/mol
Exact Mass297.02
IUPAC Namecopper 4-butyl-3-methylphthalate
SMILESCCCCc1ccc(C(=O)[O-])c(C(=O)[O-])c1C.[Cu+2]
InChIInChI=1S/C13H16O4.Cu/c1-3-4-5-9-6-7-10(12(14)15)11(8(9)2)13(16)17;/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17);/q;+2/p-2
InChIKeyGLQOAVLZZVSSNW-UHFFFAOYSA-L
XLogP0.06
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-butylphthalate
CID 22401953
sodium 3-butyl-2-methylbenzoate
CID 67715535
bis(3-butylphthalate);cobalt
CID 158616915
3,4-bis(3-propylsulfanylpropyl)phthalate
CID 21424475
4-heptadecyl-3-methylphthalic acid
CID 69470655
disodium;3-hexadecylphthalate
CID 70534514
disodium;3-octylphthalate
CID 101286982
bis(2-butylbenzoate);cadmium(2+)
CID 101299924
disodium;3,4-diethylphthalate
CID 140970189
2,4-dibutylbenzene-1,3-dicarboxylic acid
CID 23617934
3,4-dibutylbenzene-1,2-dicarboxamide
CID 175393546
3,4-bis(hex-5-enyl)phthalate
CID 21120418

Frequently Asked Questions

What is the IUPAC name of copper 4-butyl-3-methylphthalate?
The IUPAC name of copper 4-butyl-3-methylphthalate (CID 175089468) is copper 4-butyl-3-methylphthalate.
What is the SMILES notation for copper 4-butyl-3-methylphthalate?
The canonical SMILES for copper 4-butyl-3-methylphthalate is CCCCc1ccc(C(=O)[O-])c(C(=O)[O-])c1C.[Cu+2].
What is the InChIKey of copper 4-butyl-3-methylphthalate?
The InChIKey is GLQOAVLZZVSSNW-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H16O4.Cu/c1-3-4-5-9-6-7-10(12(14)15)11(8(9)2)13(16)17;/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17);/q;+2/p-2.
What are the key properties of copper 4-butyl-3-methylphthalate?
copper 4-butyl-3-methylphthalate has a molecular weight of 297.80 g/mol, XLogP of 0.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper 4-butyl-3-methylphthalate is sourced from PubChem (CID 175089468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).