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

C18H28O6 — CID 90943534

IUPACethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC.CCC(C)C(=O)OCCOC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C16H22O6.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;1-2/h4-5,9-13H,3,6-8H2,1-2H3,(H,17,18);1-2H3
InChIKeySVKRABDACTYQBJ-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.67
Rot. Bonds7

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

ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 90943534) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Nameethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID90943534
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Nameethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC.CCC(C)C(=O)OCCOC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C16H22O6.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;1-2/h4-5,9-13H,3,6-8H2,1-2H3,(H,17,18);1-2H3
InChIKeySVKRABDACTYQBJ-UHFFFAOYSA-N
XLogP2.67
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
(1S,4R)-3-(2-hydroxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11345148
3-(2-prop-2-enoyloxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 69022996
3-(5-hydroxypentoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22084482
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
(1R,2R,3R,4R)-3-[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717305
2-(2-methylbutanoyloxy)ethyl cyclohexanecarboxylate
CID 118048088
bis[2-(dimethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 67291911
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670
(1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 130996457

Frequently Asked Questions

What is the IUPAC name of ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 90943534) is ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC.CCC(C)C(=O)OCCOC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SVKRABDACTYQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6.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;1-2/h4-5,9-13H,3,6-8H2,1-2H3,(H,17,18);1-2H3.
What are the key properties of ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[2-(2-methylbutanoyloxy)ethoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 90943534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).