2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid;6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C33H52N2O10 — CID 91419034

IUPAC2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid;6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCC(C)(C)C(=O)NCCOC(=O)C1=C(C(=O)O)CCCC1.CCC(C)(C)C(=O)OCCN(C)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C17H27NO5.C16H25NO5/c1-5-17(2,3)16(22)23-11-10-18(4)14(19)12-8-6-7-9-13(12)15(20)21;1-4-16(2,3)15(21)17-9-10-22-14(20)12-8-6-5-7-11(12)13(18)19/h6-7,12-13H,5,8-11H2,1-4H3,(H,20,21);4-10H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyLQZKFZYADANXBL-UHFFFAOYSA-N
MW636.78 g/mol
LogP4.13
Rot. Bonds14

About 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid;6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid;6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 91419034) has the molecular formula C33H52N2O10 and a molecular weight of 636.78 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid;6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid;6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID91419034
Molecular FormulaC33H52N2O10
Molecular Weight636.78 g/mol
Exact Mass636.36
IUPAC Name2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid;6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCC(C)(C)C(=O)NCCOC(=O)C1=C(C(=O)O)CCCC1.CCC(C)(C)C(=O)OCCN(C)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C17H27NO5.C16H25NO5/c1-5-17(2,3)16(22)23-11-10-18(4)14(19)12-8-6-7-9-13(12)15(20)21;1-4-16(2,3)15(21)17-9-10-22-14(20)12-8-6-5-7-11(12)13(18)19/h6-7,12-13H,5,8-11H2,1-4H3,(H,20,21);4-10H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyLQZKFZYADANXBL-UHFFFAOYSA-N
XLogP4.13
TPSA176.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.78
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-dimethylbutanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid;6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid;6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 91419034) is 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid;6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid;6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid;6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CCC(C)(C)C(=O)NCCOC(=O)C1=C(C(=O)O)CCCC1.CCC(C)(C)C(=O)OCCN(C)C(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid;6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is LQZKFZYADANXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5.C16H25NO5/c1-5-17(2,3)16(22)23-11-10-18(4)14(19)12-8-6-7-9-13(12)15(20)21;1-4-16(2,3)15(21)17-9-10-22-14(20)12-8-6-5-7-11(12)13(18)19/h6-7,12-13H,5,8-11H2,1-4H3,(H,20,21);4-10H2,1-3H3,(H,17,21)(H,18,19).
What are the key properties of 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid;6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid;6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 636.78 g/mol, XLogP of 4.13, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid;6-[2-(2,2-dimethylbutanoyloxy)ethyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 91419034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).