4-butyl-5-methylnonane-1,3,4,5-tetracarboxylic acid

C18H30O8 — CID 139887918

IUPAC4-butyl-5-methylnonane-1,3,4,5-tetracarboxylic acid
SMILESCCCCC(C)(C(=O)O)C(CCCC)(C(=O)O)C(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H30O8/c1-4-6-10-17(3,15(23)24)18(16(25)26,11-7-5-2)12(14(21)22)8-9-13(19)20/h12H,4-11H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyZDKXOCHVIHSQKT-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.09
Rot. Bonds14

About 4-butyl-5-methylnonane-1,3,4,5-tetracarboxylic acid

4-butyl-5-methylnonane-1,3,4,5-tetracarboxylic acid (PubChem CID 139887918) has the molecular formula C18H30O8 and a molecular weight of 374.43 g/mol. Its IUPAC name is 4-butyl-5-methylnonane-1,3,4,5-tetracarboxylic acid.

Molecular Properties

Compound Name4-butyl-5-methylnonane-1,3,4,5-tetracarboxylic acid
PubChem CID139887918
Molecular FormulaC18H30O8
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Name4-butyl-5-methylnonane-1,3,4,5-tetracarboxylic acid
SMILESCCCCC(C)(C(=O)O)C(CCCC)(C(=O)O)C(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H30O8/c1-4-6-10-17(3,15(23)24)18(16(25)26,11-7-5-2)12(14(21)22)8-9-13(19)20/h12H,4-11H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyZDKXOCHVIHSQKT-UHFFFAOYSA-N
XLogP3.09
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

6,9-bis(sulfanyl)tetradecane-4,5,8,9-tetracarboxylic acid
CID 154417552
2-butyl-2-tert-butyl-3-methylbutanedioic acid
CID 22666972
2,2-dimethylpentane-1,3,5-tricarboxylic acid
CID 2802949
2,3-dibutyl-2-hydroxybutanedioic acid
CID 18463835
2-heptylpentanedioic acid
CID 18353896
2,2-dimethylhexanoic acid;hydrochloride
CID 87873074
4-hydroxy-4-methyloctanoic acid
CID 18462846
icosane-1,3,7-tricarboxylic acid
CID 141268495
pentanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 159071922
3-methyl-2,2-dioctylhexanedioic acid
CID 135359147
4-tert-butylundecanoic acid
CID 175010843
2-butyl-2-methylhexanoic acid
CID 15930803

Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-methylnonane-1,3,4,5-tetracarboxylic acid?
The IUPAC name of 4-butyl-5-methylnonane-1,3,4,5-tetracarboxylic acid (CID 139887918) is 4-butyl-5-methylnonane-1,3,4,5-tetracarboxylic acid.
What is the SMILES notation for 4-butyl-5-methylnonane-1,3,4,5-tetracarboxylic acid?
The canonical SMILES for 4-butyl-5-methylnonane-1,3,4,5-tetracarboxylic acid is CCCCC(C)(C(=O)O)C(CCCC)(C(=O)O)C(CCC(=O)O)C(=O)O.
What is the InChIKey of 4-butyl-5-methylnonane-1,3,4,5-tetracarboxylic acid?
The InChIKey is ZDKXOCHVIHSQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O8/c1-4-6-10-17(3,15(23)24)18(16(25)26,11-7-5-2)12(14(21)22)8-9-13(19)20/h12H,4-11H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 4-butyl-5-methylnonane-1,3,4,5-tetracarboxylic acid?
4-butyl-5-methylnonane-1,3,4,5-tetracarboxylic acid has a molecular weight of 374.43 g/mol, XLogP of 3.09, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-methylnonane-1,3,4,5-tetracarboxylic acid is sourced from PubChem (CID 139887918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).