(5,5-dimethyl-2-oxoheptyl) 2-methylprop-2-enoate

C13H22O3 — CID 87641053

IUPAC(5,5-dimethyl-2-oxoheptyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)CCC(C)(C)CC
InChIInChI=1S/C13H22O3/c1-6-13(4,5)8-7-11(14)9-16-12(15)10(2)3/h2,6-9H2,1,3-5H3
InChIKeyMDIBQDXLCBWKNR-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.89
Rot. Bonds7

About (5,5-dimethyl-2-oxoheptyl) 2-methylprop-2-enoate

(5,5-dimethyl-2-oxoheptyl) 2-methylprop-2-enoate (PubChem CID 87641053) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (5,5-dimethyl-2-oxoheptyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(5,5-dimethyl-2-oxoheptyl) 2-methylprop-2-enoate
PubChem CID87641053
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(5,5-dimethyl-2-oxoheptyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)CCC(C)(C)CC
InChIInChI=1S/C13H22O3/c1-6-13(4,5)8-7-11(14)9-16-12(15)10(2)3/h2,6-9H2,1,3-5H3
InChIKeyMDIBQDXLCBWKNR-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.89
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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Related Compounds

3,3-dimethylpentyl 2-methylprop-2-enoate
CID 20670454
8,8-dimethyldecyl 2-methylprop-2-enoate
CID 58241592
[2,4,4-trimethyl-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-methylprop-2-enoate
CID 174553276
3,3-dimethylhexyl 2-methylprop-2-enoate
CID 59157270
ethyl 2-methylprop-2-enoate
CID 130475774
[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 87168536
[3-hydroxy-3-methyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 122518361
3,3,3-tris[tris(trimethylsilyloxy)silyl]propyl 2-methylprop-2-enoate
CID 18508468
2-methylidenehex-4-enyl 2-methylprop-2-enoate
CID 57198938
4,4-dimethylhexanoic acid
CID 12563914
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-2-oxoheptyl) 2-methylprop-2-enoate?
The IUPAC name of (5,5-dimethyl-2-oxoheptyl) 2-methylprop-2-enoate (CID 87641053) is (5,5-dimethyl-2-oxoheptyl) 2-methylprop-2-enoate.
What is the SMILES notation for (5,5-dimethyl-2-oxoheptyl) 2-methylprop-2-enoate?
The canonical SMILES for (5,5-dimethyl-2-oxoheptyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)CCC(C)(C)CC.
What is the InChIKey of (5,5-dimethyl-2-oxoheptyl) 2-methylprop-2-enoate?
The InChIKey is MDIBQDXLCBWKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-13(4,5)8-7-11(14)9-16-12(15)10(2)3/h2,6-9H2,1,3-5H3.
What are the key properties of (5,5-dimethyl-2-oxoheptyl) 2-methylprop-2-enoate?
(5,5-dimethyl-2-oxoheptyl) 2-methylprop-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-2-oxoheptyl) 2-methylprop-2-enoate is sourced from PubChem (CID 87641053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).