4,6-bis(methoxycarbonyl)-2,4,6-trimethyldodecanedioic acid

C19H32O8 — CID 21185462

IUPAC4,6-bis(methoxycarbonyl)-2,4,6-trimethyldodecanedioic acid
SMILESCOC(=O)C(C)(CCCCCC(=O)O)CC(C)(CC(C)C(=O)O)C(=O)OC
InChIInChI=1S/C19H32O8/c1-13(15(22)23)11-19(3,17(25)27-5)12-18(2,16(24)26-4)10-8-6-7-9-14(20)21/h13H,6-12H2,1-5H3,(H,20,21)(H,22,23)
InChIKeyXRJQXMTWLQVPKY-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.88
Rot. Bonds13

About 4,6-bis(methoxycarbonyl)-2,4,6-trimethyldodecanedioic acid

4,6-bis(methoxycarbonyl)-2,4,6-trimethyldodecanedioic acid (PubChem CID 21185462) has the molecular formula C19H32O8 and a molecular weight of 388.46 g/mol. Its IUPAC name is 4,6-bis(methoxycarbonyl)-2,4,6-trimethyldodecanedioic acid.

Molecular Properties

Compound Name4,6-bis(methoxycarbonyl)-2,4,6-trimethyldodecanedioic acid
PubChem CID21185462
Molecular FormulaC19H32O8
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name4,6-bis(methoxycarbonyl)-2,4,6-trimethyldodecanedioic acid
SMILESCOC(=O)C(C)(CCCCCC(=O)O)CC(C)(CC(C)C(=O)O)C(=O)OC
InChIInChI=1S/C19H32O8/c1-13(15(22)23)11-19(3,17(25)27-5)12-18(2,16(24)26-4)10-8-6-7-9-14(20)21/h13H,6-12H2,1-5H3,(H,20,21)(H,22,23)
InChIKeyXRJQXMTWLQVPKY-UHFFFAOYSA-N
XLogP2.88
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methoxycarbonyl-3,5-dimethyltridecanedioic acid
CID 86016551
8,10-bis(methoxycarbonyl)-2,3,5,5,8,10,12-heptamethyltridecanedioic acid
CID 150322202
9-methoxy-8,8-dimethyl-9-oxononanoic acid
CID 156679792
13-methoxycarbonyl-15-methyl-13-(2-methylpropyl)hexadecanoic acid
CID 89462587
2-methylhenicosanedioic acid
CID 21286141
2-(2-ethylbutyl)-2-methyldodecanedioic acid
CID 87569897
10-methoxy-2,10-dimethylundecanoic acid
CID 138478645
2,2-bis(methoxycarbonyl)-12-methyltridecanedioic acid
CID 150914134
2-hexyl-2-methyldodecanedioic acid
CID 90370691
19-methoxy-18-methyl-19-oxononadecanoic acid
CID 89462442
2-methyl-2-propylnonanedioic acid
CID 160508376
7,7-dimethyloctanoic acid;hafnium
CID 174685338

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(methoxycarbonyl)-2,4,6-trimethyldodecanedioic acid?
The IUPAC name of 4,6-bis(methoxycarbonyl)-2,4,6-trimethyldodecanedioic acid (CID 21185462) is 4,6-bis(methoxycarbonyl)-2,4,6-trimethyldodecanedioic acid.
What is the SMILES notation for 4,6-bis(methoxycarbonyl)-2,4,6-trimethyldodecanedioic acid?
The canonical SMILES for 4,6-bis(methoxycarbonyl)-2,4,6-trimethyldodecanedioic acid is COC(=O)C(C)(CCCCCC(=O)O)CC(C)(CC(C)C(=O)O)C(=O)OC.
What is the InChIKey of 4,6-bis(methoxycarbonyl)-2,4,6-trimethyldodecanedioic acid?
The InChIKey is XRJQXMTWLQVPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O8/c1-13(15(22)23)11-19(3,17(25)27-5)12-18(2,16(24)26-4)10-8-6-7-9-14(20)21/h13H,6-12H2,1-5H3,(H,20,21)(H,22,23).
What are the key properties of 4,6-bis(methoxycarbonyl)-2,4,6-trimethyldodecanedioic acid?
4,6-bis(methoxycarbonyl)-2,4,6-trimethyldodecanedioic acid has a molecular weight of 388.46 g/mol, XLogP of 2.88, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(methoxycarbonyl)-2,4,6-trimethyldodecanedioic acid is sourced from PubChem (CID 21185462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).