2-(3,5,5-trimethylhexoxycarbonyl)cyclohexane-1-carboxylic acid

C17H30O4 — CID 69473063

IUPAC2-(3,5,5-trimethylhexoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(CCOC(=O)C1CCCCC1C(=O)O)CC(C)(C)C
InChIInChI=1S/C17H30O4/c1-12(11-17(2,3)4)9-10-21-16(20)14-8-6-5-7-13(14)15(18)19/h12-14H,5-11H2,1-4H3,(H,18,19)
InChIKeyQLVROGXGTDLLMJ-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.88
Rot. Bonds6

About 2-(3,5,5-trimethylhexoxycarbonyl)cyclohexane-1-carboxylic acid

2-(3,5,5-trimethylhexoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 69473063) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-(3,5,5-trimethylhexoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,5,5-trimethylhexoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID69473063
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name2-(3,5,5-trimethylhexoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(CCOC(=O)C1CCCCC1C(=O)O)CC(C)(C)C
InChIInChI=1S/C17H30O4/c1-12(11-17(2,3)4)9-10-21-16(20)14-8-6-5-7-13(14)15(18)19/h12-14H,5-11H2,1-4H3,(H,18,19)
InChIKeyQLVROGXGTDLLMJ-UHFFFAOYSA-N
XLogP3.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-bis(3,5,5-trimethylhexyl) (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 139841222
2-O-(2-methylpropyl) 1-O-(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate
CID 69473655
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid
CID 102105765
2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 123665169
2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473603
2-(3,6,8,8-tetramethylnonan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69471517
bis(3,5,5-trimethylhexyl) 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 139816928
2-(3-propyloctoxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262598
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-tert-butylcyclohexane-1-carboxylate
CID 167430836
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
2-(2,4,4-trimethylpentyl)cyclohexane-1-carboperoxoic acid
CID 88516566

Frequently Asked Questions

What is the IUPAC name of 2-(3,5,5-trimethylhexoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3,5,5-trimethylhexoxycarbonyl)cyclohexane-1-carboxylic acid (CID 69473063) is 2-(3,5,5-trimethylhexoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3,5,5-trimethylhexoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3,5,5-trimethylhexoxycarbonyl)cyclohexane-1-carboxylic acid is CC(CCOC(=O)C1CCCCC1C(=O)O)CC(C)(C)C.
What is the InChIKey of 2-(3,5,5-trimethylhexoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is QLVROGXGTDLLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-12(11-17(2,3)4)9-10-21-16(20)14-8-6-5-7-13(14)15(18)19/h12-14H,5-11H2,1-4H3,(H,18,19).
What are the key properties of 2-(3,5,5-trimethylhexoxycarbonyl)cyclohexane-1-carboxylic acid?
2-(3,5,5-trimethylhexoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 298.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5,5-trimethylhexoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69473063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).