2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexene-1-carboxylic acid;ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C34H52O12 — CID 91378268

IUPAC2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexene-1-carboxylic acid;ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC.CCC(C)(C)C(=O)OCCOC(=O)C1=C(C(=O)O)CCCC1.CCC(C)C(=O)OCCOC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C16H22O6.C16H24O6.C2H6/c1-3-9(2)15(19)21-6-7-22-16(20)13-11-5-4-10(8-11)12(13)14(17)18;1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-2/h4-5,9-13H,3,6-8H2,1-2H3,(H,17,18);4-10H2,1-3H3,(H,17,18);1-2H3
InChIKeyIFWVNTXPXUGNSZ-UHFFFAOYSA-N
MW652.78 g/mol
LogP5.13
Rot. Bonds14

About 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexene-1-carboxylic acid;ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexene-1-carboxylic acid;ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 91378268) has the molecular formula C34H52O12 and a molecular weight of 652.78 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexene-1-carboxylic acid;ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexene-1-carboxylic acid;ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID91378268
Molecular FormulaC34H52O12
Molecular Weight652.78 g/mol
Exact Mass652.35
IUPAC Name2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexene-1-carboxylic acid;ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC.CCC(C)(C)C(=O)OCCOC(=O)C1=C(C(=O)O)CCCC1.CCC(C)C(=O)OCCOC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C16H22O6.C16H24O6.C2H6/c1-3-9(2)15(19)21-6-7-22-16(20)13-11-5-4-10(8-11)12(13)14(17)18;1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-2/h4-5,9-13H,3,6-8H2,1-2H3,(H,17,18);4-10H2,1-3H3,(H,17,18);1-2H3
InChIKeyIFWVNTXPXUGNSZ-UHFFFAOYSA-N
XLogP5.13
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.78
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexene-1-carboxylic acid;ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexene-1-carboxylic acid;ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 91378268) is 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexene-1-carboxylic acid;ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexene-1-carboxylic acid;ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexene-1-carboxylic acid;ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC.CCC(C)(C)C(=O)OCCOC(=O)C1=C(C(=O)O)CCCC1.CCC(C)C(=O)OCCOC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexene-1-carboxylic acid;ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is IFWVNTXPXUGNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6.C16H24O6.C2H6/c1-3-9(2)15(19)21-6-7-22-16(20)13-11-5-4-10(8-11)12(13)14(17)18;1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-2/h4-5,9-13H,3,6-8H2,1-2H3,(H,17,18);4-10H2,1-3H3,(H,17,18);1-2H3.
What are the key properties of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexene-1-carboxylic acid;ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexene-1-carboxylic acid;ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 652.78 g/mol, XLogP of 5.13, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexene-1-carboxylic acid;ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 91378268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).