5-methyl-3-octoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H28O4 — CID 142708682

IUPAC5-methyl-3-octoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCCCCCOC(=O)C1C2CC(C=C2C)C1C(=O)O
InChIInChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-22-18(21)16-14-11-13(10-12(14)2)15(16)17(19)20/h10,13-16H,3-9,11H2,1-2H3,(H,19,20)
InChIKeySLYJOXKFSAOFEF-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.80
Rot. Bonds9

About 5-methyl-3-octoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

5-methyl-3-octoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 142708682) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 5-methyl-3-octoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-octoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID142708682
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name5-methyl-3-octoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCCCCCOC(=O)C1C2CC(C=C2C)C1C(=O)O
InChIInChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-22-18(21)16-14-11-13(10-12(14)2)15(16)17(19)20/h10,13-16H,3-9,11H2,1-2H3,(H,19,20)
InChIKeySLYJOXKFSAOFEF-UHFFFAOYSA-N
XLogP3.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-(2-methylpropoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 70926775
dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 171777447
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 7375089
dioctyl 5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 142727753
heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59913011
3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23443930
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
diheptyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 66938252
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-octoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 5-methyl-3-octoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 142708682) is 5-methyl-3-octoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-3-octoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 5-methyl-3-octoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCCCCCCOC(=O)C1C2CC(C=C2C)C1C(=O)O.
What is the InChIKey of 5-methyl-3-octoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SLYJOXKFSAOFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-22-18(21)16-14-11-13(10-12(14)2)15(16)17(19)20/h10,13-16H,3-9,11H2,1-2H3,(H,19,20).
What are the key properties of 5-methyl-3-octoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
5-methyl-3-octoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 308.42 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-octoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 142708682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).