methyl 2,4-dimethyl-3,5-dioxo-5-[(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(E)-pent-2-en-2-yl]-6-bicyclo[3.1.0]hex-2-enyl]pentanoate

C22H32O4 — CID 11394313

IUPACmethyl 2,4-dimethyl-3,5-dioxo-5-[(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(E)-pent-2-en-2-yl]-6-bicyclo[3.1.0]hex-2-enyl]pentanoate
SMILESCC/C=C(\C)[C@H]1C(C)=C[C@@]2(C)[C@@H]1[C@]2(C)C(=O)C(C)C(=O)C(C)C(=O)OC
InChIInChI=1S/C22H32O4/c1-9-10-12(2)16-13(3)11-21(6)18(16)22(21,7)19(24)14(4)17(23)15(5)20(25)26-8/h10-11,14-16,18H,9H2,1-8H3/b12-10+/t14?,15?,16-,18+,21-,22+/m0/s1
InChIKeyHLYOPXLXNRPHEI-CPVTWSTKSA-N
MW360.49 g/mol
LogP4.14
Rot. Bonds7

About methyl 2,4-dimethyl-3,5-dioxo-5-[(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(E)-pent-2-en-2-yl]-6-bicyclo[3.1.0]hex-2-enyl]pentanoate

methyl 2,4-dimethyl-3,5-dioxo-5-[(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(E)-pent-2-en-2-yl]-6-bicyclo[3.1.0]hex-2-enyl]pentanoate (PubChem CID 11394313) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is methyl 2,4-dimethyl-3,5-dioxo-5-[(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(E)-pent-2-en-2-yl]-6-bicyclo[3.1.0]hex-2-enyl]pentanoate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-3,5-dioxo-5-[(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(E)-pent-2-en-2-yl]-6-bicyclo[3.1.0]hex-2-enyl]pentanoate
PubChem CID11394313
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Namemethyl 2,4-dimethyl-3,5-dioxo-5-[(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(E)-pent-2-en-2-yl]-6-bicyclo[3.1.0]hex-2-enyl]pentanoate
SMILESCC/C=C(\C)[C@H]1C(C)=C[C@@]2(C)[C@@H]1[C@]2(C)C(=O)C(C)C(=O)C(C)C(=O)OC
InChIInChI=1S/C22H32O4/c1-9-10-12(2)16-13(3)11-21(6)18(16)22(21,7)19(24)14(4)17(23)15(5)20(25)26-8/h10-11,14-16,18H,9H2,1-8H3/b12-10+/t14?,15?,16-,18+,21-,22+/m0/s1
InChIKeyHLYOPXLXNRPHEI-CPVTWSTKSA-N
XLogP4.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.14
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'}

Analyze methyl 2,4-dimethyl-3,5-dioxo-5-[(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(E)-pent-2-en-2-yl]-6-bicyclo[3.1.0]hex-2-enyl]pentanoate with MolForge

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Related Compounds

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methyl (1R,3R,5S)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-3,5-dioxo-5-[(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(E)-pent-2-en-2-yl]-6-bicyclo[3.1.0]hex-2-enyl]pentanoate?
The IUPAC name of methyl 2,4-dimethyl-3,5-dioxo-5-[(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(E)-pent-2-en-2-yl]-6-bicyclo[3.1.0]hex-2-enyl]pentanoate (CID 11394313) is methyl 2,4-dimethyl-3,5-dioxo-5-[(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(E)-pent-2-en-2-yl]-6-bicyclo[3.1.0]hex-2-enyl]pentanoate.
What is the SMILES notation for methyl 2,4-dimethyl-3,5-dioxo-5-[(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(E)-pent-2-en-2-yl]-6-bicyclo[3.1.0]hex-2-enyl]pentanoate?
The canonical SMILES for methyl 2,4-dimethyl-3,5-dioxo-5-[(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(E)-pent-2-en-2-yl]-6-bicyclo[3.1.0]hex-2-enyl]pentanoate is CC/C=C(\C)[C@H]1C(C)=C[C@@]2(C)[C@@H]1[C@]2(C)C(=O)C(C)C(=O)C(C)C(=O)OC.
What is the InChIKey of methyl 2,4-dimethyl-3,5-dioxo-5-[(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(E)-pent-2-en-2-yl]-6-bicyclo[3.1.0]hex-2-enyl]pentanoate?
The InChIKey is HLYOPXLXNRPHEI-CPVTWSTKSA-N. The full InChI is InChI=1S/C22H32O4/c1-9-10-12(2)16-13(3)11-21(6)18(16)22(21,7)19(24)14(4)17(23)15(5)20(25)26-8/h10-11,14-16,18H,9H2,1-8H3/b12-10+/t14?,15?,16-,18+,21-,22+/m0/s1.
What are the key properties of methyl 2,4-dimethyl-3,5-dioxo-5-[(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(E)-pent-2-en-2-yl]-6-bicyclo[3.1.0]hex-2-enyl]pentanoate?
methyl 2,4-dimethyl-3,5-dioxo-5-[(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(E)-pent-2-en-2-yl]-6-bicyclo[3.1.0]hex-2-enyl]pentanoate has a molecular weight of 360.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-3,5-dioxo-5-[(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(E)-pent-2-en-2-yl]-6-bicyclo[3.1.0]hex-2-enyl]pentanoate is sourced from PubChem (CID 11394313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).