methyl (1R,5S)-3-acetyl-4-but-3-enyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohex-3-ene-1-carboxylate

C22H30O4 — CID 134949650

IUPACmethyl (1R,5S)-3-acetyl-4-but-3-enyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohex-3-ene-1-carboxylate
SMILESC=CCCC1=C(C(C)=O)C(=O)[C@](CC=C(C)C)(C(=O)OC)C[C@@H]1CC=C
InChIInChI=1S/C22H30O4/c1-7-9-11-18-17(10-8-2)14-22(21(25)26-6,13-12-15(3)4)20(24)19(18)16(5)23/h7-8,12,17H,1-2,9-11,13-14H2,3-6H3/t17-,22+/m0/s1
InChIKeyBBDIGUGPBCWSBN-HTAPYJJXSA-N
MW358.48 g/mol
LogP4.52
Rot. Bonds9

About methyl (1R,5S)-3-acetyl-4-but-3-enyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohex-3-ene-1-carboxylate

methyl (1R,5S)-3-acetyl-4-but-3-enyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohex-3-ene-1-carboxylate (PubChem CID 134949650) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is methyl (1R,5S)-3-acetyl-4-but-3-enyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-acetyl-4-but-3-enyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohex-3-ene-1-carboxylate
PubChem CID134949650
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Namemethyl (1R,5S)-3-acetyl-4-but-3-enyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohex-3-ene-1-carboxylate
SMILESC=CCCC1=C(C(C)=O)C(=O)[C@](CC=C(C)C)(C(=O)OC)C[C@@H]1CC=C
InChIInChI=1S/C22H30O4/c1-7-9-11-18-17(10-8-2)14-22(21(25)26-6,13-12-15(3)4)20(24)19(18)16(5)23/h7-8,12,17H,1-2,9-11,13-14H2,3-6H3/t17-,22+/m0/s1
InChIKeyBBDIGUGPBCWSBN-HTAPYJJXSA-N
XLogP4.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.52
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (1R,5S)-3-acetyl-4-but-3-enyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-acetyl-4-but-3-enyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,5S)-3-acetyl-4-but-3-enyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohex-3-ene-1-carboxylate (CID 134949650) is methyl (1R,5S)-3-acetyl-4-but-3-enyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-acetyl-4-but-3-enyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-acetyl-4-but-3-enyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohex-3-ene-1-carboxylate is C=CCCC1=C(C(C)=O)C(=O)[C@](CC=C(C)C)(C(=O)OC)C[C@@H]1CC=C.
What is the InChIKey of methyl (1R,5S)-3-acetyl-4-but-3-enyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohex-3-ene-1-carboxylate?
The InChIKey is BBDIGUGPBCWSBN-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H30O4/c1-7-9-11-18-17(10-8-2)14-22(21(25)26-6,13-12-15(3)4)20(24)19(18)16(5)23/h7-8,12,17H,1-2,9-11,13-14H2,3-6H3/t17-,22+/m0/s1.
What are the key properties of methyl (1R,5S)-3-acetyl-4-but-3-enyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohex-3-ene-1-carboxylate?
methyl (1R,5S)-3-acetyl-4-but-3-enyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohex-3-ene-1-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-acetyl-4-but-3-enyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134949650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).