2,2-bis(methoxycarbonyl)-12-methyltridecanedioic acid

C18H30O8 — CID 150914134

IUPAC2,2-bis(methoxycarbonyl)-12-methyltridecanedioic acid
SMILESCOC(=O)C(CCCCCCCCCC(C)C(=O)O)(C(=O)O)C(=O)OC
InChIInChI=1S/C18H30O8/c1-13(14(19)20)11-9-7-5-4-6-8-10-12-18(15(21)22,16(23)25-2)17(24)26-3/h13H,4-12H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyLCPQJXAGLCZDKA-UHFFFAOYSA-N
MW374.43 g/mol
LogP2.63
Rot. Bonds14

About 2,2-bis(methoxycarbonyl)-12-methyltridecanedioic acid

2,2-bis(methoxycarbonyl)-12-methyltridecanedioic acid (PubChem CID 150914134) has the molecular formula C18H30O8 and a molecular weight of 374.43 g/mol. Its IUPAC name is 2,2-bis(methoxycarbonyl)-12-methyltridecanedioic acid.

Molecular Properties

Compound Name2,2-bis(methoxycarbonyl)-12-methyltridecanedioic acid
PubChem CID150914134
Molecular FormulaC18H30O8
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Name2,2-bis(methoxycarbonyl)-12-methyltridecanedioic acid
SMILESCOC(=O)C(CCCCCCCCCC(C)C(=O)O)(C(=O)O)C(=O)OC
InChIInChI=1S/C18H30O8/c1-13(14(19)20)11-9-7-5-4-6-8-10-12-18(15(21)22,16(23)25-2)17(24)26-3/h13H,4-12H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyLCPQJXAGLCZDKA-UHFFFAOYSA-N
XLogP2.63
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

10-methoxy-2,10-dimethylundecanoic acid
CID 138478645
2,2-bis(methoxycarbonyl)decanoic acid
CID 137333541
2,9,9-trimethyldecanoic acid
CID 142774628
pentane-1,1,1,4-tetracarboxylic acid
CID 175062617
2,9-dimethyldecanoic acid
CID 22251838
2,11-dimethyldodecanoic acid
CID 22251841
heptane;2-methylheptadecanoic acid
CID 175511035
12-hydroxyheptadecane-1,1,1-tricarboxylic acid
CID 57104312
2-(2-ethylbutyl)-2,10-dimethylundecanedioic acid
CID 87569454
methyl octanoate;2-methyloctanoic acid
CID 160970117
methyl tetracosanoate;2-methyltetracosanoic acid
CID 87375877
2-methylhenicosanedioic acid
CID 21286141

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(methoxycarbonyl)-12-methyltridecanedioic acid?
The IUPAC name of 2,2-bis(methoxycarbonyl)-12-methyltridecanedioic acid (CID 150914134) is 2,2-bis(methoxycarbonyl)-12-methyltridecanedioic acid.
What is the SMILES notation for 2,2-bis(methoxycarbonyl)-12-methyltridecanedioic acid?
The canonical SMILES for 2,2-bis(methoxycarbonyl)-12-methyltridecanedioic acid is COC(=O)C(CCCCCCCCCC(C)C(=O)O)(C(=O)O)C(=O)OC.
What is the InChIKey of 2,2-bis(methoxycarbonyl)-12-methyltridecanedioic acid?
The InChIKey is LCPQJXAGLCZDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O8/c1-13(14(19)20)11-9-7-5-4-6-8-10-12-18(15(21)22,16(23)25-2)17(24)26-3/h13H,4-12H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2,2-bis(methoxycarbonyl)-12-methyltridecanedioic acid?
2,2-bis(methoxycarbonyl)-12-methyltridecanedioic acid has a molecular weight of 374.43 g/mol, XLogP of 2.63, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(methoxycarbonyl)-12-methyltridecanedioic acid is sourced from PubChem (CID 150914134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).