ethyl 2-(2-acetyloxy-3-ethoxycarbonylbut-3-enyl)-6-oxocyclohexane-1-carboxylate

C18H26O7 — CID 101457037

IUPACethyl 2-(2-acetyloxy-3-ethoxycarbonylbut-3-enyl)-6-oxocyclohexane-1-carboxylate
SMILESC=C(C(=O)OCC)C(CC1CCCC(=O)C1C(=O)OCC)OC(C)=O
InChIInChI=1S/C18H26O7/c1-5-23-17(21)11(3)15(25-12(4)19)10-13-8-7-9-14(20)16(13)18(22)24-6-2/h13,15-16H,3,5-10H2,1-2,4H3
InChIKeyJOKNQAXVXQMBPA-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.98
Rot. Bonds8

About ethyl 2-(2-acetyloxy-3-ethoxycarbonylbut-3-enyl)-6-oxocyclohexane-1-carboxylate

ethyl 2-(2-acetyloxy-3-ethoxycarbonylbut-3-enyl)-6-oxocyclohexane-1-carboxylate (PubChem CID 101457037) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is ethyl 2-(2-acetyloxy-3-ethoxycarbonylbut-3-enyl)-6-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-acetyloxy-3-ethoxycarbonylbut-3-enyl)-6-oxocyclohexane-1-carboxylate
PubChem CID101457037
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Nameethyl 2-(2-acetyloxy-3-ethoxycarbonylbut-3-enyl)-6-oxocyclohexane-1-carboxylate
SMILESC=C(C(=O)OCC)C(CC1CCCC(=O)C1C(=O)OCC)OC(C)=O
InChIInChI=1S/C18H26O7/c1-5-23-17(21)11(3)15(25-12(4)19)10-13-8-7-9-14(20)16(13)18(22)24-6-2/h13,15-16H,3,5-10H2,1-2,4H3
InChIKeyJOKNQAXVXQMBPA-UHFFFAOYSA-N
XLogP1.98
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-(2-acetyloxy-3-ethoxycarbonylbut-3-enyl)-6-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-(2-acetyloxy-3-ethoxycarbonylbut-3-enyl)-6-oxocyclohexane-1-carboxylate (CID 101457037) is ethyl 2-(2-acetyloxy-3-ethoxycarbonylbut-3-enyl)-6-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-(2-acetyloxy-3-ethoxycarbonylbut-3-enyl)-6-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-(2-acetyloxy-3-ethoxycarbonylbut-3-enyl)-6-oxocyclohexane-1-carboxylate is C=C(C(=O)OCC)C(CC1CCCC(=O)C1C(=O)OCC)OC(C)=O.
What is the InChIKey of ethyl 2-(2-acetyloxy-3-ethoxycarbonylbut-3-enyl)-6-oxocyclohexane-1-carboxylate?
The InChIKey is JOKNQAXVXQMBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O7/c1-5-23-17(21)11(3)15(25-12(4)19)10-13-8-7-9-14(20)16(13)18(22)24-6-2/h13,15-16H,3,5-10H2,1-2,4H3.
What are the key properties of ethyl 2-(2-acetyloxy-3-ethoxycarbonylbut-3-enyl)-6-oxocyclohexane-1-carboxylate?
ethyl 2-(2-acetyloxy-3-ethoxycarbonylbut-3-enyl)-6-oxocyclohexane-1-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-acetyloxy-3-ethoxycarbonylbut-3-enyl)-6-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 101457037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).