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

C24H38O4 — CID 11246286

IUPACmethyl (1R,3S,5R)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)(C)[C@@H](C(=O)C(C)C)C1=O
InChIInChI=1S/C24H38O4/c1-15(2)10-11-18-14-24(22(27)28-9,13-12-16(3)4)21(26)19(23(18,7)8)20(25)17(5)6/h10,12,17-19H,11,13-14H2,1-9H3/t18-,19+,24-/m1/s1
InChIKeyPUEQVSOMWQRMBH-YDIMBITNSA-N
MW390.56 g/mol
LogP5.31
Rot. Bonds7

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

methyl (1R,3S,5R)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate (PubChem CID 11246286) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is methyl (1R,3S,5R)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,5R)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
PubChem CID11246286
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Namemethyl (1R,3S,5R)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)(C)[C@@H](C(=O)C(C)C)C1=O
InChIInChI=1S/C24H38O4/c1-15(2)10-11-18-14-24(22(27)28-9,13-12-16(3)4)21(26)19(23(18,7)8)20(25)17(5)6/h10,12,17-19H,11,13-14H2,1-9H3/t18-,19+,24-/m1/s1
InChIKeyPUEQVSOMWQRMBH-YDIMBITNSA-N
XLogP5.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.31
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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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,5R)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,3S,5R)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate (CID 11246286) is methyl (1R,3S,5R)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,3S,5R)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,3S,5R)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate is COC(=O)[C@]1(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)(C)[C@@H](C(=O)C(C)C)C1=O.
What is the InChIKey of methyl (1R,3S,5R)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is PUEQVSOMWQRMBH-YDIMBITNSA-N. The full InChI is InChI=1S/C24H38O4/c1-15(2)10-11-18-14-24(22(27)28-9,13-12-16(3)4)21(26)19(23(18,7)8)20(25)17(5)6/h10,12,17-19H,11,13-14H2,1-9H3/t18-,19+,24-/m1/s1.
What are the key properties of methyl (1R,3S,5R)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate?
methyl (1R,3S,5R)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 390.56 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,5R)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 11246286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).