butane;copper(1+);phthalic acid

C12H15CuO4 — CID 126743999

IUPACbutane;copper(1+);phthalic acid
SMILESO=C(O)c1ccccc1C(=O)O.[CH2-]CCC.[Cu+]
InChIInChI=1S/C8H6O4.C4H9.Cu/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3-4-2;/h1-4H,(H,9,10)(H,11,12);1,3-4H2,2H3;/q;-1;+1
InChIKeyOLFWVOMQQSHDCW-UHFFFAOYSA-N
MW286.79 g/mol
LogP2.70
Rot. Bonds3

About butane;copper(1+);phthalic acid

butane;copper(1+);phthalic acid (PubChem CID 126743999) has the molecular formula C12H15CuO4 and a molecular weight of 286.79 g/mol. Its IUPAC name is butane;copper(1+);phthalic acid.

Molecular Properties

Compound Namebutane;copper(1+);phthalic acid
PubChem CID126743999
Molecular FormulaC12H15CuO4
Molecular Weight286.79 g/mol
Exact Mass286.03
IUPAC Namebutane;copper(1+);phthalic acid
SMILESO=C(O)c1ccccc1C(=O)O.[CH2-]CCC.[Cu+]
InChIInChI=1S/C8H6O4.C4H9.Cu/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3-4-2;/h1-4H,(H,9,10)(H,11,12);1,3-4H2,2H3;/q;-1;+1
InChIKeyOLFWVOMQQSHDCW-UHFFFAOYSA-N
XLogP2.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.79
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

decane;phthalic acid
CID 158763790
methanediol;phthalic acid
CID 70525231
phthalic acid;propanal
CID 160555514
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
1-methoxypropane;phthalic acid
CID 174535712
CID 174469049
CID 174469049
dilithium;hydride;phthalic acid
CID 173011412
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506
barium(2+);hydride;phthalic acid
CID 173000011

Frequently Asked Questions

What is the IUPAC name of butane;copper(1+);phthalic acid?
The IUPAC name of butane;copper(1+);phthalic acid (CID 126743999) is butane;copper(1+);phthalic acid.
What is the SMILES notation for butane;copper(1+);phthalic acid?
The canonical SMILES for butane;copper(1+);phthalic acid is O=C(O)c1ccccc1C(=O)O.[CH2-]CCC.[Cu+].
What is the InChIKey of butane;copper(1+);phthalic acid?
The InChIKey is OLFWVOMQQSHDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C4H9.Cu/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3-4-2;/h1-4H,(H,9,10)(H,11,12);1,3-4H2,2H3;/q;-1;+1.
What are the key properties of butane;copper(1+);phthalic acid?
butane;copper(1+);phthalic acid has a molecular weight of 286.79 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;copper(1+);phthalic acid is sourced from PubChem (CID 126743999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).