trans-methyl (1S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate

C20H30O4 — CID 72734928

IUPACtrans-methyl (1S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CC[C@@H]1C[C@](CC=C(C)C)(C(=O)OC)C(=O)C(C(C)=O)C1(C)C
InChIInChI=1S/C20H30O4/c1-8-9-15-12-20(18(23)24-7,11-10-13(2)3)17(22)16(14(4)21)19(15,5)6/h8,10,15-16H,1,9,11-12H2,2-7H3/t15-,16?,20+/m1/s1
InChIKeyOXOZUUKWEMVMMY-YREILILBSA-N
MW334.46 g/mol
LogP3.90
Rot. Bonds6

About trans-methyl (1S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate

trans-methyl (1S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 72734928) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is trans-methyl (1S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate
PubChem CID72734928
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Nametrans-methyl (1S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CC[C@@H]1C[C@](CC=C(C)C)(C(=O)OC)C(=O)C(C(C)=O)C1(C)C
InChIInChI=1S/C20H30O4/c1-8-9-15-12-20(18(23)24-7,11-10-13(2)3)17(22)16(14(4)21)19(15,5)6/h8,10,15-16H,1,9,11-12H2,2-7H3/t15-,16?,20+/m1/s1
InChIKeyOXOZUUKWEMVMMY-YREILILBSA-N
XLogP3.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.90
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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Launch Full Analysis

Related Compounds

methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate
CID 163446340
dimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate
CID 135040675
3-[(1R,3R,5S)-4,4-dimethyl-1,3,5-tris(3-methylbut-2-enyl)-2-oxocyclohexyl]propanoic acid
CID 23729548
methyl 2-ethyl-1-methyl-6-prop-2-enylcyclohexane-1-carboxylate
CID 139497861
dimethyl (3S,4S)-1-formyl-3-hydroxy-3-methyl-4-prop-2-enylpyrrolidine-2,2-dicarboxylate
CID 53362337
(1R,3S,5R,7S)-4,4-dimethyl-1,3,7-tris(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
CID 132965802
methyl 4-oxo-2-propan-2-yl-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate
CID 134875325
(1S,5S,7S)-4-methoxy-6,6-dimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 16732799
methyl (3R,4aR,6S)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate
CID 155527004
methyl (3R,4aS,6R)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate
CID 155543596
1,1-dimethyl-2-prop-2-enylcyclopropane
CID 534921
[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate
CID 59076462

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate (CID 72734928) is trans-methyl (1S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate is C=CC[C@@H]1C[C@](CC=C(C)C)(C(=O)OC)C(=O)C(C(C)=O)C1(C)C.
What is the InChIKey of trans-methyl (1S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is OXOZUUKWEMVMMY-YREILILBSA-N. The full InChI is InChI=1S/C20H30O4/c1-8-9-15-12-20(18(23)24-7,11-10-13(2)3)17(22)16(14(4)21)19(15,5)6/h8,10,15-16H,1,9,11-12H2,2-7H3/t15-,16?,20+/m1/s1.
What are the key properties of trans-methyl (1S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate?
trans-methyl (1S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 72734928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).