diethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate

C15H24O4 — CID 11129313

IUPACdiethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](C)C1=CCCCC1
InChIInChI=1S/C15H24O4/c1-4-18-14(16)13(15(17)19-5-2)11(3)12-9-7-6-8-10-12/h9,11,13H,4-8,10H2,1-3H3/t11-/m0/s1
InChIKeyRDHXAEQGQGPLDN-NSHDSACASA-N
MW268.35 g/mol
LogP2.87
Rot. Bonds6

About diethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate

diethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate (PubChem CID 11129313) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is diethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate
PubChem CID11129313
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namediethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](C)C1=CCCCC1
InChIInChI=1S/C15H24O4/c1-4-18-14(16)13(15(17)19-5-2)11(3)12-9-7-6-8-10-12/h9,11,13H,4-8,10H2,1-3H3/t11-/m0/s1
InChIKeyRDHXAEQGQGPLDN-NSHDSACASA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.87
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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Related Compounds

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ethyl 2-(cyclopenten-1-yl)-2-methylsulfonyloxyacetate
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ethyl cycloundecene-1-carboxylate
CID 154164177
1-[(2R)-butan-2-yl]cyclohexene
CID 13107632
1-(cyclohexen-1-yl)butan-1-amine
CID 62079375
3-(cycloocten-1-yl)butanoic acid
CID 154246117
1-(cyclohexen-1-yl)-2-ethoxyethanamine
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1-(cyclohexen-1-yl)ethyl methyl carbonate
CID 102371125

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate (CID 11129313) is diethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H](C)C1=CCCCC1.
What is the InChIKey of diethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate?
The InChIKey is RDHXAEQGQGPLDN-NSHDSACASA-N. The full InChI is InChI=1S/C15H24O4/c1-4-18-14(16)13(15(17)19-5-2)11(3)12-9-7-6-8-10-12/h9,11,13H,4-8,10H2,1-3H3/t11-/m0/s1.
What are the key properties of diethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate?
diethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate has a molecular weight of 268.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate is sourced from PubChem (CID 11129313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).