2-(3,3-dimethylcyclohexyl)oxycarbonyl-2-methylbutanoic acid

C14H24O4 — CID 172793348

IUPAC2-(3,3-dimethylcyclohexyl)oxycarbonyl-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)C(=O)OC1CCCC(C)(C)C1
InChIInChI=1S/C14H24O4/c1-5-14(4,11(15)16)12(17)18-10-7-6-8-13(2,3)9-10/h10H,5-9H2,1-4H3,(H,15,16)
InChIKeyPWGCZKGWWHMGQR-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.00
Rot. Bonds4

About 2-(3,3-dimethylcyclohexyl)oxycarbonyl-2-methylbutanoic acid

2-(3,3-dimethylcyclohexyl)oxycarbonyl-2-methylbutanoic acid (PubChem CID 172793348) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-(3,3-dimethylcyclohexyl)oxycarbonyl-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(3,3-dimethylcyclohexyl)oxycarbonyl-2-methylbutanoic acid
PubChem CID172793348
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name2-(3,3-dimethylcyclohexyl)oxycarbonyl-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)C(=O)OC1CCCC(C)(C)C1
InChIInChI=1S/C14H24O4/c1-5-14(4,11(15)16)12(17)18-10-7-6-8-13(2,3)9-10/h10H,5-9H2,1-4H3,(H,15,16)
InChIKeyPWGCZKGWWHMGQR-UHFFFAOYSA-N
XLogP3.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,3-dimethylcyclohexyl) propanoate
CID 12653241
(3,3-dimethylcyclohexyl) 2-methylidenebutanoate
CID 156770846
(3,3-dimethylcyclohexyl) 2-(3-ethyloxiran-2-yl)butanoate
CID 174187462
bis(3,3-ditert-butylcyclohexyl) butanedioate
CID 175081504
tricyclohexyl propane-1,1,1-tricarboxylate
CID 141164819
bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4-diethyl-2,4-dimethylpentanedioate
CID 145333560
(3,3-dimethylcyclohexyl) 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate
CID 154841642
pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 66603061
ethyl 2-amino-2-(3,3-dimethylcyclohexyl)acetate
CID 142620521
(4,4-dimethylcyclohexyl) 2-chloro-2-methylpropanoate
CID 164738028
methyl 2-(3,3-dimethylcycloheptyl)-2-methylpropanoate
CID 144518048
2-cyclopentyloxy-2-ethylbutanoic acid
CID 114987710

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylcyclohexyl)oxycarbonyl-2-methylbutanoic acid?
The IUPAC name of 2-(3,3-dimethylcyclohexyl)oxycarbonyl-2-methylbutanoic acid (CID 172793348) is 2-(3,3-dimethylcyclohexyl)oxycarbonyl-2-methylbutanoic acid.
What is the SMILES notation for 2-(3,3-dimethylcyclohexyl)oxycarbonyl-2-methylbutanoic acid?
The canonical SMILES for 2-(3,3-dimethylcyclohexyl)oxycarbonyl-2-methylbutanoic acid is CCC(C)(C(=O)O)C(=O)OC1CCCC(C)(C)C1.
What is the InChIKey of 2-(3,3-dimethylcyclohexyl)oxycarbonyl-2-methylbutanoic acid?
The InChIKey is PWGCZKGWWHMGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-14(4,11(15)16)12(17)18-10-7-6-8-13(2,3)9-10/h10H,5-9H2,1-4H3,(H,15,16).
What are the key properties of 2-(3,3-dimethylcyclohexyl)oxycarbonyl-2-methylbutanoic acid?
2-(3,3-dimethylcyclohexyl)oxycarbonyl-2-methylbutanoic acid has a molecular weight of 256.34 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylcyclohexyl)oxycarbonyl-2-methylbutanoic acid is sourced from PubChem (CID 172793348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).