2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid

C19H32O6 — CID 123665169

IUPAC2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(CC(C)C)C(=O)OCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C19H32O6/c1-5-19(4,12-13(2)3)18(23)25-11-10-24-17(22)15-9-7-6-8-14(15)16(20)21/h13-15H,5-12H2,1-4H3,(H,20,21)
InChIKeyZPTRZGKHIQNNQD-UHFFFAOYSA-N
MW356.46 g/mol
LogP3.43
Rot. Bonds9

About 2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid

2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 123665169) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is 2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID123665169
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(CC(C)C)C(=O)OCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C19H32O6/c1-5-19(4,12-13(2)3)18(23)25-11-10-24-17(22)15-9-7-6-8-14(15)16(20)21/h13-15H,5-12H2,1-4H3,(H,20,21)
InChIKeyZPTRZGKHIQNNQD-UHFFFAOYSA-N
XLogP3.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
2-(3,5,5-trimethylhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473063
cyclohexyloxymethyl 2-ethyl-2,4-dimethylpentanoate
CID 134286062
2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473603
2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 23541532
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethoxy]carbonylcyclohexane-1-carboxylic acid
CID 59815567
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-(ethylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 22298290
cis-bis(3,5,5-trimethylhexyl) (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 139841222
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-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid
CID 102105765

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid (CID 123665169) is 2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid is CCC(C)(CC(C)C)C(=O)OCCOC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZPTRZGKHIQNNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O6/c1-5-19(4,12-13(2)3)18(23)25-11-10-24-17(22)15-9-7-6-8-14(15)16(20)21/h13-15H,5-12H2,1-4H3,(H,20,21).
What are the key properties of 2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid?
2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 356.46 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123665169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).