ethyl 2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-4,6-dioxo-2-propylcyclohexane-1-carboxylate

C21H32O6 — CID 139425403

IUPACethyl 2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-4,6-dioxo-2-propylcyclohexane-1-carboxylate
SMILESCCCC1(CC/C=C/C(=O)OC(C)(C)C)CC(=O)CC(=O)C1C(=O)OCC
InChIInChI=1S/C21H32O6/c1-6-11-21(12-9-8-10-17(24)27-20(3,4)5)14-15(22)13-16(23)18(21)19(25)26-7-2/h8,10,18H,6-7,9,11-14H2,1-5H3/b10-8+
InChIKeyMEXRZPCIIFZQBU-CSKARUKUSA-N
MW380.48 g/mol
LogP3.56
Rot. Bonds8

About ethyl 2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-4,6-dioxo-2-propylcyclohexane-1-carboxylate

ethyl 2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-4,6-dioxo-2-propylcyclohexane-1-carboxylate (PubChem CID 139425403) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is ethyl 2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-4,6-dioxo-2-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-4,6-dioxo-2-propylcyclohexane-1-carboxylate
PubChem CID139425403
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Nameethyl 2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-4,6-dioxo-2-propylcyclohexane-1-carboxylate
SMILESCCCC1(CC/C=C/C(=O)OC(C)(C)C)CC(=O)CC(=O)C1C(=O)OCC
InChIInChI=1S/C21H32O6/c1-6-11-21(12-9-8-10-17(24)27-20(3,4)5)14-15(22)13-16(23)18(21)19(25)26-7-2/h8,10,18H,6-7,9,11-14H2,1-5H3/b10-8+
InChIKeyMEXRZPCIIFZQBU-CSKARUKUSA-N
XLogP3.56
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-4,6-dioxo-2-propylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-4,6-dioxo-2-propylcyclohexane-1-carboxylate (CID 139425403) is ethyl 2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-4,6-dioxo-2-propylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-4,6-dioxo-2-propylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-4,6-dioxo-2-propylcyclohexane-1-carboxylate is CCCC1(CC/C=C/C(=O)OC(C)(C)C)CC(=O)CC(=O)C1C(=O)OCC.
What is the InChIKey of ethyl 2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-4,6-dioxo-2-propylcyclohexane-1-carboxylate?
The InChIKey is MEXRZPCIIFZQBU-CSKARUKUSA-N. The full InChI is InChI=1S/C21H32O6/c1-6-11-21(12-9-8-10-17(24)27-20(3,4)5)14-15(22)13-16(23)18(21)19(25)26-7-2/h8,10,18H,6-7,9,11-14H2,1-5H3/b10-8+.
What are the key properties of ethyl 2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-4,6-dioxo-2-propylcyclohexane-1-carboxylate?
ethyl 2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-4,6-dioxo-2-propylcyclohexane-1-carboxylate has a molecular weight of 380.48 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-4,6-dioxo-2-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 139425403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).