methyl 4-methyl-3-(3-methylbut-2-enyl)-2-oxo-6-propan-2-yloxycyclohexane-1-carboxylate

C17H28O4 — CID 20541666

IUPACmethyl 4-methyl-3-(3-methylbut-2-enyl)-2-oxo-6-propan-2-yloxycyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)C(CC=C(C)C)C(C)CC1OC(C)C
InChIInChI=1S/C17H28O4/c1-10(2)7-8-13-12(5)9-14(21-11(3)4)15(16(13)18)17(19)20-6/h7,11-15H,8-9H2,1-6H3
InChIKeyHRJLDEZDRAEMNA-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.15
Rot. Bonds5

About methyl 4-methyl-3-(3-methylbut-2-enyl)-2-oxo-6-propan-2-yloxycyclohexane-1-carboxylate

methyl 4-methyl-3-(3-methylbut-2-enyl)-2-oxo-6-propan-2-yloxycyclohexane-1-carboxylate (PubChem CID 20541666) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl 4-methyl-3-(3-methylbut-2-enyl)-2-oxo-6-propan-2-yloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(3-methylbut-2-enyl)-2-oxo-6-propan-2-yloxycyclohexane-1-carboxylate
PubChem CID20541666
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namemethyl 4-methyl-3-(3-methylbut-2-enyl)-2-oxo-6-propan-2-yloxycyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)C(CC=C(C)C)C(C)CC1OC(C)C
InChIInChI=1S/C17H28O4/c1-10(2)7-8-13-12(5)9-14(21-11(3)4)15(16(13)18)17(19)20-6/h7,11-15H,8-9H2,1-6H3
InChIKeyHRJLDEZDRAEMNA-UHFFFAOYSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.15
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 4-methyl-3-(3-methylbut-2-enyl)-2-oxo-6-propan-2-yloxycyclohexane-1-carboxylate?
The IUPAC name of methyl 4-methyl-3-(3-methylbut-2-enyl)-2-oxo-6-propan-2-yloxycyclohexane-1-carboxylate (CID 20541666) is methyl 4-methyl-3-(3-methylbut-2-enyl)-2-oxo-6-propan-2-yloxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-(3-methylbut-2-enyl)-2-oxo-6-propan-2-yloxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-methyl-3-(3-methylbut-2-enyl)-2-oxo-6-propan-2-yloxycyclohexane-1-carboxylate is COC(=O)C1C(=O)C(CC=C(C)C)C(C)CC1OC(C)C.
What is the InChIKey of methyl 4-methyl-3-(3-methylbut-2-enyl)-2-oxo-6-propan-2-yloxycyclohexane-1-carboxylate?
The InChIKey is HRJLDEZDRAEMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-10(2)7-8-13-12(5)9-14(21-11(3)4)15(16(13)18)17(19)20-6/h7,11-15H,8-9H2,1-6H3.
What are the key properties of methyl 4-methyl-3-(3-methylbut-2-enyl)-2-oxo-6-propan-2-yloxycyclohexane-1-carboxylate?
methyl 4-methyl-3-(3-methylbut-2-enyl)-2-oxo-6-propan-2-yloxycyclohexane-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(3-methylbut-2-enyl)-2-oxo-6-propan-2-yloxycyclohexane-1-carboxylate is sourced from PubChem (CID 20541666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).