2-(2,2-dimethylbutanoyloxy)ethyl 6-(dihydroxymethyl)cyclohex-3-ene-1-carboxylate

C16H26O6 — CID 91088613

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl 6-(dihydroxymethyl)cyclohex-3-ene-1-carboxylate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C1CC=CCC1C(O)O
InChIInChI=1S/C16H26O6/c1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18/h5-6,11-13,17-18H,4,7-10H2,1-3H3
InChIKeyVFHVSNXQOSIRGH-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.40
Rot. Bonds7

About 2-(2,2-dimethylbutanoyloxy)ethyl 6-(dihydroxymethyl)cyclohex-3-ene-1-carboxylate

2-(2,2-dimethylbutanoyloxy)ethyl 6-(dihydroxymethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 91088613) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl 6-(dihydroxymethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl 6-(dihydroxymethyl)cyclohex-3-ene-1-carboxylate
PubChem CID91088613
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl 6-(dihydroxymethyl)cyclohex-3-ene-1-carboxylate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C1CC=CCC1C(O)O
InChIInChI=1S/C16H26O6/c1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18/h5-6,11-13,17-18H,4,7-10H2,1-3H3
InChIKeyVFHVSNXQOSIRGH-UHFFFAOYSA-N
XLogP1.40
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-Cyclohexene-1,2-dicarboxylic acid, ester with 2,2-dimethyl-1,3-propanediol
CID 107083
6,6'-[(2,2-Dimethyl-1,3-propanediyl)bis(oxycarbonyl)]di(3-cyclohexene-1-carboxylic acid)
CID 20841611
1-(3-(3-Carboxy-1-oxopropoxy)-2,2-dimethylpropyl) 4-cyclohexene-1,2-dicarboxylate
CID 165342306
Propyl hydrogen (1s,2s)-cyclohex-4-ene-1,2-di-carboxylate
CID 25198172
Butyl hydrogen (1s,2s)-cyclohex-4-ene-1,2-di-carboxylate
CID 25198174
Isobutyl hydrogen (1s,2s)-cyclohex-4-ene-1,2-di-carboxylate
CID 25198175
1,2-Bis(2-carboxy-1,2,3,6-tetrahydrobenzoyloxy)-ethane
CID 129741903
(1R,6S)-6-butoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 135080701
(1R,6S)-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 135081210
6-[3-(6-Carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylate
CID 20841610
6-Methyl-6-(2-prop-2-enoyloxyethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 101654855
6-[3-(6-Carboxy-1-methylcyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonyl-6-methylcyclohex-3-ene-1-carboxylate
CID 139598102

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 6-(dihydroxymethyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 6-(dihydroxymethyl)cyclohex-3-ene-1-carboxylate (CID 91088613) is 2-(2,2-dimethylbutanoyloxy)ethyl 6-(dihydroxymethyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl 6-(dihydroxymethyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl 6-(dihydroxymethyl)cyclohex-3-ene-1-carboxylate is CCC(C)(C)C(=O)OCCOC(=O)C1CC=CCC1C(O)O.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl 6-(dihydroxymethyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is VFHVSNXQOSIRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18/h5-6,11-13,17-18H,4,7-10H2,1-3H3.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl 6-(dihydroxymethyl)cyclohex-3-ene-1-carboxylate?
2-(2,2-dimethylbutanoyloxy)ethyl 6-(dihydroxymethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl 6-(dihydroxymethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 91088613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).