(3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate

C15H22O3 — CID 162914739

IUPAC(3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C(=O)C(C)=CCC1C(C)C
InChIInChI=1S/C15H22O3/c1-6-10(4)15(17)18-14-12(9(2)3)8-7-11(5)13(14)16/h6-7,9,12,14H,8H2,1-5H3
InChIKeyYUPSFIUMVWFKIR-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.06
Rot. Bonds3

About (3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate

(3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate (PubChem CID 162914739) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate
PubChem CID162914739
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C(=O)C(C)=CCC1C(C)C
InChIInChI=1S/C15H22O3/c1-6-10(4)15(17)18-14-12(9(2)3)8-7-11(5)13(14)16/h6-7,9,12,14H,8H2,1-5H3
InChIKeyYUPSFIUMVWFKIR-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate?
The IUPAC name of (3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate (CID 162914739) is (3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate?
The canonical SMILES for (3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C(=O)C(C)=CCC1C(C)C.
What is the InChIKey of (3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate?
The InChIKey is YUPSFIUMVWFKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-6-10(4)15(17)18-14-12(9(2)3)8-7-11(5)13(14)16/h6-7,9,12,14H,8H2,1-5H3.
What are the key properties of (3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate?
(3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate has a molecular weight of 250.34 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 162914739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).