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

C40H78N4O12 — CID 173380507

IUPACbutane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylhexanamide)
SMILESCCC(C)CC(C)C(N)=O.CCC(C)CC(C)C(N)=O.CCC(C)CC(C)C(N)=O.CCC(C)CC(C)C(N)=O.O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/4C8H17NO.C8H10O8/c4*1-4-6(2)5-7(3)8(9)10;9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h4*6-7H,4-5H2,1-3H3,(H2,9,10);3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
InChIKeyDFWUREBHCDAPCS-UHFFFAOYSA-N
MW807.08 g/mol
LogP5.51
Rot. Bonds23

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

butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylhexanamide) (PubChem CID 173380507) has the molecular formula C40H78N4O12 and a molecular weight of 807.08 g/mol. Its IUPAC name is butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylhexanamide).

Molecular Properties

Compound Namebutane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylhexanamide)
PubChem CID173380507
Molecular FormulaC40H78N4O12
Molecular Weight807.08 g/mol
Exact Mass806.56
IUPAC Namebutane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylhexanamide)
SMILESCCC(C)CC(C)C(N)=O.CCC(C)CC(C)C(N)=O.CCC(C)CC(C)C(N)=O.CCC(C)CC(C)C(N)=O.O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/4C8H17NO.C8H10O8/c4*1-4-6(2)5-7(3)8(9)10;9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h4*6-7H,4-5H2,1-3H3,(H2,9,10);3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
InChIKeyDFWUREBHCDAPCS-UHFFFAOYSA-N
XLogP5.51
TPSA321.56 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.08
LogP ≤ 55.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylheptanamide)
CID 173380506
5-amino-2-ethyl-4-methyl-5-oxopentanoic acid
CID 58612932
(2R,4S,6S,8S)-2,4,6,8-tetramethyldecanoic acid
CID 163059027
2,4,6,8-tetramethyldecanoic acid
CID 5312348
3-methylhexane-1,2,4-tricarboxylic acid
CID 175281734
(2S)-2-ethyl-3,5-dimethylheptanamide
CID 143378708
butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
(2R)-2,5-diamino-4-methyl-5-oxopentanoic acid
CID 87695522
2,5-diamino-4-methyl-5-oxopentanoic acid
CID 19418247
4-aminobutane-1,2,3-tricarboxylic acid
CID 88712271
1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxamide
CID 89449425
ethyl (2R,4R)-2,4-dimethylhexanoate
CID 143853541

Frequently Asked Questions

What is the IUPAC name of butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylhexanamide)?
The IUPAC name of butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylhexanamide) (CID 173380507) is butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylhexanamide).
What is the SMILES notation for butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylhexanamide)?
The canonical SMILES for butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylhexanamide) is CCC(C)CC(C)C(N)=O.CCC(C)CC(C)C(N)=O.CCC(C)CC(C)C(N)=O.CCC(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-dimethylhexanamide)?
The InChIKey is DFWUREBHCDAPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/4C8H17NO.C8H10O8/c4*1-4-6(2)5-7(3)8(9)10;9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h4*6-7H,4-5H2,1-3H3,(H2,9,10);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-dimethylhexanamide)?
butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylhexanamide) has a molecular weight of 807.08 g/mol, XLogP of 5.51, 23 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-dimethylhexanamide) is sourced from PubChem (CID 173380507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).