1-O-tert-butyl 3-O-methyl 6-oxo-3-prop-2-enylcyclohexene-1,3-dicarboxylate

C16H22O5 — CID 176555252

IUPAC1-O-tert-butyl 3-O-methyl 6-oxo-3-prop-2-enylcyclohexene-1,3-dicarboxylate
SMILESC=CCC1(C(=O)OC)C=C(C(=O)OC(C)(C)C)C(=O)CC1
InChIInChI=1S/C16H22O5/c1-6-8-16(14(19)20-5)9-7-12(17)11(10-16)13(18)21-15(2,3)4/h6,10H,1,7-9H2,2-5H3
InChIKeyOXBWINVAXZPTON-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.35
Rot. Bonds4

About 1-O-tert-butyl 3-O-methyl 6-oxo-3-prop-2-enylcyclohexene-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 6-oxo-3-prop-2-enylcyclohexene-1,3-dicarboxylate (PubChem CID 176555252) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 6-oxo-3-prop-2-enylcyclohexene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 6-oxo-3-prop-2-enylcyclohexene-1,3-dicarboxylate
PubChem CID176555252
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name1-O-tert-butyl 3-O-methyl 6-oxo-3-prop-2-enylcyclohexene-1,3-dicarboxylate
SMILESC=CCC1(C(=O)OC)C=C(C(=O)OC(C)(C)C)C(=O)CC1
InChIInChI=1S/C16H22O5/c1-6-8-16(14(19)20-5)9-7-12(17)11(10-16)13(18)21-15(2,3)4/h6,10H,1,7-9H2,2-5H3
InChIKeyOXBWINVAXZPTON-UHFFFAOYSA-N
XLogP2.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577
(5R,7S,9E,10aS,13R,14aR)-15-Methoxy-5,7,13-trimethyl-6,7,13,14-tetrahydro-14a,3-(metheno)-1-benzoxacyclododecine-2,4,8(3H,5H,10aH)-trione
CID 11573744
Methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134137265
methyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134146462
Methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)butyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134147741
Tert-butyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134142606
(1R,3R,6S,7E,10S,12R)-17-hydroxy-3,10,12-trimethyl-16-oxatricyclo[12.2.1.0(1,6)]heptadeca-4,7,14(17)-triene-9,13,15-trione
CID 155903261
Methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate
CID 101457798
Methyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134132770
(3,3-Dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate
CID 134135331
Methyl 3,3-dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxocyclohexene-1-carboxylate
CID 134140622
Methyl 5-[(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)methyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134145051

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 6-oxo-3-prop-2-enylcyclohexene-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 6-oxo-3-prop-2-enylcyclohexene-1,3-dicarboxylate (CID 176555252) is 1-O-tert-butyl 3-O-methyl 6-oxo-3-prop-2-enylcyclohexene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 6-oxo-3-prop-2-enylcyclohexene-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 6-oxo-3-prop-2-enylcyclohexene-1,3-dicarboxylate is C=CCC1(C(=O)OC)C=C(C(=O)OC(C)(C)C)C(=O)CC1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 6-oxo-3-prop-2-enylcyclohexene-1,3-dicarboxylate?
The InChIKey is OXBWINVAXZPTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-6-8-16(14(19)20-5)9-7-12(17)11(10-16)13(18)21-15(2,3)4/h6,10H,1,7-9H2,2-5H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 6-oxo-3-prop-2-enylcyclohexene-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 6-oxo-3-prop-2-enylcyclohexene-1,3-dicarboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 6-oxo-3-prop-2-enylcyclohexene-1,3-dicarboxylate is sourced from PubChem (CID 176555252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).