2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]pyridine-3-carboxylic acid

C31H45NO12 — CID 91280779

IUPAC2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]pyridine-3-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1ncccc1C(=O)O
InChIInChI=1S/C16H26O6.C15H19NO6/c1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-4-15(2,3)14(20)22-9-8-21-13(19)11-10(12(17)18)6-5-7-16-11/h11-12H,4-10H2,1-3H3,(H,17,18);5-7H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyBQIGMJOHKAJNEK-UHFFFAOYSA-N
MW623.70 g/mol
LogP4.32
Rot. Bonds14

About 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]pyridine-3-carboxylic acid

2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]pyridine-3-carboxylic acid (PubChem CID 91280779) has the molecular formula C31H45NO12 and a molecular weight of 623.70 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]pyridine-3-carboxylic acid
PubChem CID91280779
Molecular FormulaC31H45NO12
Molecular Weight623.70 g/mol
Exact Mass623.29
IUPAC Name2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]pyridine-3-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1ncccc1C(=O)O
InChIInChI=1S/C16H26O6.C15H19NO6/c1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-4-15(2,3)14(20)22-9-8-21-13(19)11-10(12(17)18)6-5-7-16-11/h11-12H,4-10H2,1-3H3,(H,17,18);5-7H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyBQIGMJOHKAJNEK-UHFFFAOYSA-N
XLogP4.32
TPSA192.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.70
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis((5-butoxy-5-oxopentyl) 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;[5-(2-methylpropoxy)-5-oxopentyl] 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 161373038
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(2-methyl-1-phenylmethoxypropyl) cyclohexane-1,2-dicarboxylate
CID 118100484
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 91558006
2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 123665169
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethoxy]carbonylcyclohexane-1-carboxylic acid
CID 59815567
butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate;bis(methyl 2,2-dimethylbutanoate);methyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 160720060
2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]pyridine-3-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethylperoxymethyl]terephthalic acid
CID 91388751
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 154604117
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;N-(2-hydroxyethyl)-2,2-dimethylbutanamide;N-(hydroxymethyl)-2,2-dimethylbutanamide;2-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate
CID 158819478
2-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]cyclohexane-1-carboxylic acid
CID 20770057
6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid
CID 58705002

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]pyridine-3-carboxylic acid (CID 91280779) is 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]pyridine-3-carboxylic acid is CCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1ncccc1C(=O)O.
What is the InChIKey of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]pyridine-3-carboxylic acid?
The InChIKey is BQIGMJOHKAJNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6.C15H19NO6/c1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-4-15(2,3)14(20)22-9-8-21-13(19)11-10(12(17)18)6-5-7-16-11/h11-12H,4-10H2,1-3H3,(H,17,18);5-7H,4,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]pyridine-3-carboxylic acid?
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]pyridine-3-carboxylic acid has a molecular weight of 623.70 g/mol, XLogP of 4.32, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 91280779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).