tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclohexane-1-carboxylate

C17H26O5 — CID 134830843

IUPACtert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C/C=C/C[C@@]1(C(=O)OC(C)(C)C)CCCCC1=O
InChIInChI=1S/C17H26O5/c1-16(2,3)22-15(20)17(11-7-5-9-13(17)18)12-8-6-10-14(19)21-4/h6,8H,5,7,9-12H2,1-4H3/b8-6+/t17-/m0/s1
InChIKeyPICDMWQYWWOLLV-JKNJVXJCSA-N
MW310.39 g/mol
LogP2.97
Rot. Bonds5

About tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclohexane-1-carboxylate

tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 134830843) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclohexane-1-carboxylate
PubChem CID134830843
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Nametert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C/C=C/C[C@@]1(C(=O)OC(C)(C)C)CCCCC1=O
InChIInChI=1S/C17H26O5/c1-16(2,3)22-15(20)17(11-7-5-9-13(17)18)12-8-6-10-14(19)21-4/h6,8H,5,7,9-12H2,1-4H3/b8-6+/t17-/m0/s1
InChIKeyPICDMWQYWWOLLV-JKNJVXJCSA-N
XLogP2.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
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

Ethyl 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
Ethylhexyl linoleoyl stearate
CID 129628078
Ethyl (R)-1-Allyl-2-oxocyclohexanecarboxylate
CID 11106631
Ethyl alpha-acetyl-2-cyclohexene-1-acetate
CID 11009195
Ethyl 1-(but-3-en-1-yl)-2-oxocyclohexane-1-carboxylate
CID 13676928
2-Ethoxycarbonyl-9-cycloheptadecenone
CID 22820554
ethyl 1-[(Z)-4-bromobut-2-enyl]-2-oxocyclododecane-1-carboxylate
CID 5470124
Dihexadecylpropanedioic acid dioleate
CID 72941631
ethyl (1R,6R)-10-oxobicyclo[4.3.1]dec-3-ene-1-carboxylate
CID 10036494
ethyl 2-oxo-1-[(Z)-5-tributylstannylpent-4-enyl]cyclohexane-1-carboxylate
CID 10697444
Methyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11063349
ethyl (1S)-1-allyl-2-oxo-cyclohexanecarboxylate
CID 11074660

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclohexane-1-carboxylate (CID 134830843) is tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclohexane-1-carboxylate is COC(=O)C/C=C/C[C@@]1(C(=O)OC(C)(C)C)CCCCC1=O.
What is the InChIKey of tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is PICDMWQYWWOLLV-JKNJVXJCSA-N. The full InChI is InChI=1S/C17H26O5/c1-16(2,3)22-15(20)17(11-7-5-9-13(17)18)12-8-6-10-14(19)21-4/h6,8H,5,7,9-12H2,1-4H3/b8-6+/t17-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclohexane-1-carboxylate?
tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 310.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[(E)-5-methoxy-5-oxopent-2-enyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 134830843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).