1-methyldodecane-1,2,3,4,6,8,10,12-octacarboxylic acid

C21H28O16 — CID 170013158

IUPAC1-methyldodecane-1,2,3,4,6,8,10,12-octacarboxylic acid
SMILESCC(C(=O)O)C(C(=O)O)C(C(=O)O)C(CC(CC(CC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C21H28O16/c1-7(15(24)25)13(20(34)35)14(21(36)37)11(19(32)33)6-10(18(30)31)5-9(17(28)29)4-8(16(26)27)2-3-12(22)23/h7-11,13-14H,2-6H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeyMEUMNQUXJSUANH-UHFFFAOYSA-N
MW536.44 g/mol
LogP-0.05
Rot. Bonds19

About 1-methyldodecane-1,2,3,4,6,8,10,12-octacarboxylic acid

1-methyldodecane-1,2,3,4,6,8,10,12-octacarboxylic acid (PubChem CID 170013158) has the molecular formula C21H28O16 and a molecular weight of 536.44 g/mol. Its IUPAC name is 1-methyldodecane-1,2,3,4,6,8,10,12-octacarboxylic acid.

Molecular Properties

Compound Name1-methyldodecane-1,2,3,4,6,8,10,12-octacarboxylic acid
PubChem CID170013158
Molecular FormulaC21H28O16
Molecular Weight536.44 g/mol
Exact Mass536.14
IUPAC Name1-methyldodecane-1,2,3,4,6,8,10,12-octacarboxylic acid
SMILESCC(C(=O)O)C(C(=O)O)C(C(=O)O)C(CC(CC(CC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C21H28O16/c1-7(15(24)25)13(20(34)35)14(21(36)37)11(19(32)33)6-10(18(30)31)5-9(17(28)29)4-8(16(26)27)2-3-12(22)23/h7-11,13-14H,2-6H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeyMEUMNQUXJSUANH-UHFFFAOYSA-N
XLogP-0.05
TPSA298.40 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.44
LogP ≤ 5-0.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,5R,7R)-octane-1,3,5,7-tetracarboxylic acid
CID 91799587
4,6-dicarboxyhexan-2-yl(oxo)sulfanium
CID 174058911
dodecane-1,2,3,5,6,7,9,10,11-nonacarboxylic acid
CID 162420625
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
5-methylhexane-1,3,5-tricarboxylic acid
CID 167346371
butanedioic acid;2-(hydroxymethyl)pentanedioic acid
CID 87135805
2-(3-hydroxypentyl)pentanedioic acid
CID 134211777
3-(carboxymethyl)-2-methylhexanedioic acid
CID 89099861
(2R)-2-(4-methyl-3-oxopentyl)butanedioic acid
CID 88992958
hex-5-ene-1,3,5-tricarboxylic acid
CID 19981164
(3S,6R)-6-(tert-butylamino)-5-oxooctane-1,3,8-tricarboxylic acid
CID 162074248
butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid
CID 175517249

Frequently Asked Questions

What is the IUPAC name of 1-methyldodecane-1,2,3,4,6,8,10,12-octacarboxylic acid?
The IUPAC name of 1-methyldodecane-1,2,3,4,6,8,10,12-octacarboxylic acid (CID 170013158) is 1-methyldodecane-1,2,3,4,6,8,10,12-octacarboxylic acid.
What is the SMILES notation for 1-methyldodecane-1,2,3,4,6,8,10,12-octacarboxylic acid?
The canonical SMILES for 1-methyldodecane-1,2,3,4,6,8,10,12-octacarboxylic acid is CC(C(=O)O)C(C(=O)O)C(C(=O)O)C(CC(CC(CC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 1-methyldodecane-1,2,3,4,6,8,10,12-octacarboxylic acid?
The InChIKey is MEUMNQUXJSUANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O16/c1-7(15(24)25)13(20(34)35)14(21(36)37)11(19(32)33)6-10(18(30)31)5-9(17(28)29)4-8(16(26)27)2-3-12(22)23/h7-11,13-14H,2-6H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 1-methyldodecane-1,2,3,4,6,8,10,12-octacarboxylic acid?
1-methyldodecane-1,2,3,4,6,8,10,12-octacarboxylic acid has a molecular weight of 536.44 g/mol, XLogP of -0.05, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyldodecane-1,2,3,4,6,8,10,12-octacarboxylic acid is sourced from PubChem (CID 170013158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).