butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylheptanamide)

C44H86N4O12 — CID 173380506

IUPACbutane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylheptanamide)
SMILESCCCC(C)CC(C)C(N)=O.CCCC(C)CC(C)C(N)=O.CCCC(C)CC(C)C(N)=O.CCCC(C)CC(C)C(N)=O.O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/4C9H19NO.C8H10O8/c4*1-4-5-7(2)6-8(3)9(10)11;9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h4*7-8H,4-6H2,1-3H3,(H2,10,11);3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
InChIKeyHRADWEPWMZNCII-UHFFFAOYSA-N
MW863.19 g/mol
LogP7.07
Rot. Bonds27

About butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylheptanamide)

butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylheptanamide) (PubChem CID 173380506) has the molecular formula C44H86N4O12 and a molecular weight of 863.19 g/mol. Its IUPAC name is butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylheptanamide).

Molecular Properties

Compound Namebutane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylheptanamide)
PubChem CID173380506
Molecular FormulaC44H86N4O12
Molecular Weight863.19 g/mol
Exact Mass862.62
IUPAC Namebutane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylheptanamide)
SMILESCCCC(C)CC(C)C(N)=O.CCCC(C)CC(C)C(N)=O.CCCC(C)CC(C)C(N)=O.CCCC(C)CC(C)C(N)=O.O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/4C9H19NO.C8H10O8/c4*1-4-5-7(2)6-8(3)9(10)11;9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h4*7-8H,4-6H2,1-3H3,(H2,10,11);3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
InChIKeyHRADWEPWMZNCII-UHFFFAOYSA-N
XLogP7.07
TPSA321.56 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.19
LogP ≤ 57.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylhexanamide)
CID 173380507
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CID 175942531
(3S,5R)-3-amino-5-methyloctanoic acid;hydrochloride
CID 11701275
2-(2,4,6-trimethylnonyl)butanedioic acid
CID 89474289
(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
CID 57024808
4,6,8,10-tetramethyltridecan-7-one
CID 150096425
3-[[acetyl(amino)amino]methyl]-5-methyloctanoic acid
CID 87609990
barium(2+);hydride;2-(2-methylpentyl)propanedioic acid
CID 174968550
2-aminoacetic acid;4-methylheptane
CID 143106228
5-amino-2-ethyl-4-methyl-5-oxopentanoic acid
CID 58612932
2-methoxycarbonyl-4-methylheptanoic acid
CID 103973369
butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473

Frequently Asked Questions

What is the IUPAC name of butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylheptanamide)?
The IUPAC name of butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylheptanamide) (CID 173380506) is butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylheptanamide).
What is the SMILES notation for butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylheptanamide)?
The canonical SMILES for butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylheptanamide) is CCCC(C)CC(C)C(N)=O.CCCC(C)CC(C)C(N)=O.CCCC(C)CC(C)C(N)=O.CCCC(C)CC(C)C(N)=O.O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylheptanamide)?
The InChIKey is HRADWEPWMZNCII-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H19NO.C8H10O8/c4*1-4-5-7(2)6-8(3)9(10)11;9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h4*7-8H,4-6H2,1-3H3,(H2,10,11);3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16).
What are the key properties of butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylheptanamide)?
butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylheptanamide) has a molecular weight of 863.19 g/mol, XLogP of 7.07, 27 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylheptanamide) is sourced from PubChem (CID 173380506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).