diethyl 2-[4-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxybutyl]propanedioate

C18H28O5 — CID 11427312

IUPACdiethyl 2-[4-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxybutyl]propanedioate
SMILESCCOC(=O)C(CC(O)CCC1C[C@H]2C=C[C@@H]1C2)C(=O)OCC
InChIInChI=1S/C18H28O5/c1-3-22-17(20)16(18(21)23-4-2)11-15(19)8-7-14-10-12-5-6-13(14)9-12/h5-6,12-16,19H,3-4,7-11H2,1-2H3/t12-,13+,14?,15?/m0/s1
InChIKeyZKVOUMFHTGEMGA-ZUJMUWTESA-N
MW324.42 g/mol
LogP2.47
Rot. Bonds9

About diethyl 2-[4-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxybutyl]propanedioate

diethyl 2-[4-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxybutyl]propanedioate (PubChem CID 11427312) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is diethyl 2-[4-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxybutyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxybutyl]propanedioate
PubChem CID11427312
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Namediethyl 2-[4-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxybutyl]propanedioate
SMILESCCOC(=O)C(CC(O)CCC1C[C@H]2C=C[C@@H]1C2)C(=O)OCC
InChIInChI=1S/C18H28O5/c1-3-22-17(20)16(18(21)23-4-2)11-15(19)8-7-14-10-12-5-6-13(14)9-12/h5-6,12-16,19H,3-4,7-11H2,1-2H3/t12-,13+,14?,15?/m0/s1
InChIKeyZKVOUMFHTGEMGA-ZUJMUWTESA-N
XLogP2.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate
CID 162125941
2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate
CID 59977230
[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate
CID 91136467
1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one
CID 59748221
(1R,4R)-5-butylbicyclo[2.2.1]hept-2-ene
CID 55250323
ethyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl(3-methylbutan-2-yl)amino]-4-oxobutanoate
CID 42724674
5-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 160903518
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
5-[10-(2-bicyclo[2.2.1]hept-5-enyl)-3,8-dimethyldecyl]bicyclo[2.2.1]hept-2-ene
CID 140644902
ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxylate
CID 98108430
ethyl 4-(2-bicyclo[2.2.1]hept-5-enyl)-3-hydroxy-3-methylbutanoate
CID 21348826
7-(2-bicyclo[2.2.1]hept-5-enyl)heptyl acetate
CID 59748148

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxybutyl]propanedioate?
The IUPAC name of diethyl 2-[4-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxybutyl]propanedioate (CID 11427312) is diethyl 2-[4-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxybutyl]propanedioate.
What is the SMILES notation for diethyl 2-[4-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxybutyl]propanedioate?
The canonical SMILES for diethyl 2-[4-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxybutyl]propanedioate is CCOC(=O)C(CC(O)CCC1C[C@H]2C=C[C@@H]1C2)C(=O)OCC.
What is the InChIKey of diethyl 2-[4-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxybutyl]propanedioate?
The InChIKey is ZKVOUMFHTGEMGA-ZUJMUWTESA-N. The full InChI is InChI=1S/C18H28O5/c1-3-22-17(20)16(18(21)23-4-2)11-15(19)8-7-14-10-12-5-6-13(14)9-12/h5-6,12-16,19H,3-4,7-11H2,1-2H3/t12-,13+,14?,15?/m0/s1.
What are the key properties of diethyl 2-[4-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxybutyl]propanedioate?
diethyl 2-[4-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxybutyl]propanedioate has a molecular weight of 324.42 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxybutyl]propanedioate is sourced from PubChem (CID 11427312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).