diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methylpropanedioate

C18H28O4 — CID 155818735

IUPACdiethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(CC1=CC[C@H]2C[C@@H]1C2(C)C)C(=O)OCC
InChIInChI=1S/C18H28O4/c1-6-21-15(19)18(5,16(20)22-7-2)11-12-8-9-13-10-14(12)17(13,3)4/h8,13-14H,6-7,9-11H2,1-5H3/t13-,14-/m0/s1
InChIKeyMYNPNBKUJLGLNI-KBPBESRZSA-N
MW308.42 g/mol
LogP3.50
Rot. Bonds6

About diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methylpropanedioate

diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methylpropanedioate (PubChem CID 155818735) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methylpropanedioate
PubChem CID155818735
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namediethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(CC1=CC[C@H]2C[C@@H]1C2(C)C)C(=O)OCC
InChIInChI=1S/C18H28O4/c1-6-21-15(19)18(5,16(20)22-7-2)11-12-8-9-13-10-14(12)17(13,3)4/h8,13-14H,6-7,9-11H2,1-5H3/t13-,14-/m0/s1
InChIKeyMYNPNBKUJLGLNI-KBPBESRZSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methylpropanedioate (CID 155818735) is diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methylpropanedioate is CCOC(=O)C(C)(CC1=CC[C@H]2C[C@@H]1C2(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methylpropanedioate?
The InChIKey is MYNPNBKUJLGLNI-KBPBESRZSA-N. The full InChI is InChI=1S/C18H28O4/c1-6-21-15(19)18(5,16(20)22-7-2)11-12-8-9-13-10-14(12)17(13,3)4/h8,13-14H,6-7,9-11H2,1-5H3/t13-,14-/m0/s1.
What are the key properties of diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methylpropanedioate?
diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methylpropanedioate has a molecular weight of 308.42 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methylpropanedioate is sourced from PubChem (CID 155818735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).