dodecane-1,2,3,5,6,7,9,10,11-nonacarboxylic acid

C21H26O18 — CID 162420625

IUPACdodecane-1,2,3,5,6,7,9,10,11-nonacarboxylic acid
SMILESCC(C(=O)O)C(C(=O)O)C(CC(C(=O)O)C(C(=O)O)C(CC(C(=O)O)C(CC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C21H26O18/c1-5(14(24)25)12(20(36)37)8(17(30)31)3-10(19(34)35)13(21(38)39)9(18(32)33)2-6(15(26)27)7(16(28)29)4-11(22)23/h5-10,12-13H,2-4H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyOKDRXAAXKMQGGI-UHFFFAOYSA-N
MW566.42 g/mol
LogP-1.13
Rot. Bonds19

About dodecane-1,2,3,5,6,7,9,10,11-nonacarboxylic acid

dodecane-1,2,3,5,6,7,9,10,11-nonacarboxylic acid (PubChem CID 162420625) has the molecular formula C21H26O18 and a molecular weight of 566.42 g/mol. Its IUPAC name is dodecane-1,2,3,5,6,7,9,10,11-nonacarboxylic acid.

Molecular Properties

Compound Namedodecane-1,2,3,5,6,7,9,10,11-nonacarboxylic acid
PubChem CID162420625
Molecular FormulaC21H26O18
Molecular Weight566.42 g/mol
Exact Mass566.11
IUPAC Namedodecane-1,2,3,5,6,7,9,10,11-nonacarboxylic acid
SMILESCC(C(=O)O)C(C(=O)O)C(CC(C(=O)O)C(C(=O)O)C(CC(C(=O)O)C(CC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C21H26O18/c1-5(14(24)25)12(20(36)37)8(17(30)31)3-10(19(34)35)13(21(38)39)9(18(32)33)2-6(15(26)27)7(16(28)29)4-11(22)23/h5-10,12-13H,2-4H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyOKDRXAAXKMQGGI-UHFFFAOYSA-N
XLogP-1.13
TPSA335.70 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.42
LogP ≤ 5-1.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
4-hydroxy-1-methylpentane-1,2,5-tricarboxylic acid
CID 91358739
1-methyldodecane-1,2,3,4,6,8,10,12-octacarboxylic acid
CID 170013158
2-(1,2-dihydroxypropyl)butanedioic acid
CID 123477214
4-aminobutane-1,2,3-tricarboxylic acid
CID 88712271
hexane-1,2,3,6-tetracarboxylic acid
CID 57214817
3-methylhexane-1,2,4-tricarboxylic acid
CID 175281734
butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylhexanamide)
CID 173380507
2-(dimethoxymethyl)butanedioic acid
CID 139917524
butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylheptanamide)
CID 173380506
1-[methyl(1,2,3-tricarboxypropyl)phosphoryl]butane-1,2,3,4-tetracarboxylic acid
CID 21131015
3-butoxycarbonyl-2-methylpentanedioic acid
CID 101279056

Frequently Asked Questions

What is the IUPAC name of dodecane-1,2,3,5,6,7,9,10,11-nonacarboxylic acid?
The IUPAC name of dodecane-1,2,3,5,6,7,9,10,11-nonacarboxylic acid (CID 162420625) is dodecane-1,2,3,5,6,7,9,10,11-nonacarboxylic acid.
What is the SMILES notation for dodecane-1,2,3,5,6,7,9,10,11-nonacarboxylic acid?
The canonical SMILES for dodecane-1,2,3,5,6,7,9,10,11-nonacarboxylic acid is CC(C(=O)O)C(C(=O)O)C(CC(C(=O)O)C(C(=O)O)C(CC(C(=O)O)C(CC(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of dodecane-1,2,3,5,6,7,9,10,11-nonacarboxylic acid?
The InChIKey is OKDRXAAXKMQGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O18/c1-5(14(24)25)12(20(36)37)8(17(30)31)3-10(19(34)35)13(21(38)39)9(18(32)33)2-6(15(26)27)7(16(28)29)4-11(22)23/h5-10,12-13H,2-4H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39).
What are the key properties of dodecane-1,2,3,5,6,7,9,10,11-nonacarboxylic acid?
dodecane-1,2,3,5,6,7,9,10,11-nonacarboxylic acid has a molecular weight of 566.42 g/mol, XLogP of -1.13, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-1,2,3,5,6,7,9,10,11-nonacarboxylic acid is sourced from PubChem (CID 162420625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).