methyl 2-(2,2-dimethylcyclopropanecarbonyl)hexanoate

C13H22O3 — CID 107925571

IUPACmethyl 2-(2,2-dimethylcyclopropanecarbonyl)hexanoate
SMILESCCCCC(C(=O)OC)C(=O)C1CC1(C)C
InChIInChI=1S/C13H22O3/c1-5-6-7-9(12(15)16-4)11(14)10-8-13(10,2)3/h9-10H,5-8H2,1-4H3
InChIKeyZZTCHAZUERJZDP-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.58
Rot. Bonds6

About methyl 2-(2,2-dimethylcyclopropanecarbonyl)hexanoate

methyl 2-(2,2-dimethylcyclopropanecarbonyl)hexanoate (PubChem CID 107925571) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 2-(2,2-dimethylcyclopropanecarbonyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethylcyclopropanecarbonyl)hexanoate
PubChem CID107925571
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 2-(2,2-dimethylcyclopropanecarbonyl)hexanoate
SMILESCCCCC(C(=O)OC)C(=O)C1CC1(C)C
InChIInChI=1S/C13H22O3/c1-5-6-7-9(12(15)16-4)11(14)10-8-13(10,2)3/h9-10H,5-8H2,1-4H3
InChIKeyZZTCHAZUERJZDP-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-dodecylpropanedioate
CID 158514957
barium(2+);bis(2-methoxycarbonylicosanoate)
CID 88733904
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
methyl 2-acetyloctadecanoate
CID 88766742
methyl 2-(1-ethoxycyclopentanecarbonyl)hexanoate
CID 116774885
methyl (2S)-2-aminohexanoate
CID 7018840
methyl (2R,4R)-4-bromo-2-butyl-4-methyl-3-oxotetradecanoate
CID 129383512
2-amino-N-(3,3,5,5-tetramethylcyclohexyl)hexanamide
CID 112639940
(2S)-2-amino-N-(3,3,5,5-tetramethylcyclohexyl)hexanamide
CID 103951340
methyl 3,4-dioxo-2-tetradecyloctadecanoate
CID 141348493
methyl 3,6-dioxo-2-pentylheptanoate
CID 24971489

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethylcyclopropanecarbonyl)hexanoate?
The IUPAC name of methyl 2-(2,2-dimethylcyclopropanecarbonyl)hexanoate (CID 107925571) is methyl 2-(2,2-dimethylcyclopropanecarbonyl)hexanoate.
What is the SMILES notation for methyl 2-(2,2-dimethylcyclopropanecarbonyl)hexanoate?
The canonical SMILES for methyl 2-(2,2-dimethylcyclopropanecarbonyl)hexanoate is CCCCC(C(=O)OC)C(=O)C1CC1(C)C.
What is the InChIKey of methyl 2-(2,2-dimethylcyclopropanecarbonyl)hexanoate?
The InChIKey is ZZTCHAZUERJZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-6-7-9(12(15)16-4)11(14)10-8-13(10,2)3/h9-10H,5-8H2,1-4H3.
What are the key properties of methyl 2-(2,2-dimethylcyclopropanecarbonyl)hexanoate?
methyl 2-(2,2-dimethylcyclopropanecarbonyl)hexanoate has a molecular weight of 226.32 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethylcyclopropanecarbonyl)hexanoate is sourced from PubChem (CID 107925571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).