methyl 7-(2,2-dimethylpropanoyloxy)-3-oxononanoate

C15H26O5 — CID 508466

IUPACmethyl 7-(2,2-dimethylpropanoyloxy)-3-oxononanoate
SMILESCCC(CCCC(=O)CC(=O)OC)OC(=O)C(C)(C)C
InChIInChI=1S/C15H26O5/c1-6-12(20-14(18)15(2,3)4)9-7-8-11(16)10-13(17)19-5/h12H,6-10H2,1-5H3
InChIKeyHASQLEZVJKNNCF-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.66
Rot. Bonds8

About methyl 7-(2,2-dimethylpropanoyloxy)-3-oxononanoate

methyl 7-(2,2-dimethylpropanoyloxy)-3-oxononanoate (PubChem CID 508466) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is methyl 7-(2,2-dimethylpropanoyloxy)-3-oxononanoate.

Molecular Properties

Compound Namemethyl 7-(2,2-dimethylpropanoyloxy)-3-oxononanoate
PubChem CID508466
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Namemethyl 7-(2,2-dimethylpropanoyloxy)-3-oxononanoate
SMILESCCC(CCCC(=O)CC(=O)OC)OC(=O)C(C)(C)C
InChIInChI=1S/C15H26O5/c1-6-12(20-14(18)15(2,3)4)9-7-8-11(16)10-13(17)19-5/h12H,6-10H2,1-5H3
InChIKeyHASQLEZVJKNNCF-UHFFFAOYSA-N
XLogP2.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-acetoxyoctanoate
CID 529300
Nonanoic acid, 3-oxo-, ethyl ester
CID 245601
Decanoic acid, 3-oxo-, ethyl ester
CID 83224
3-Nonanone, 1-hydroxy-, acetate
CID 12678469
Ethyl 3-(acetyloxy)octanoate
CID 529296
Ethyl 3-oxooctanoate
CID 4593087
Ethyl 3-oxoheptanoate
CID 559036
Diethyl 3-oxoheptanedioate
CID 575510
3-Oxo-hexanoic acid (R)-1-methyl-heptyl ester
CID 44371549
3-Oxo-pentanoic acid (R)-1-methyl-heptyl ester
CID 44371550
Ethyl 3-oxododecanoate
CID 3017756
Ethyl 3-oxotridecanoate
CID 9992596

Frequently Asked Questions

What is the IUPAC name of methyl 7-(2,2-dimethylpropanoyloxy)-3-oxononanoate?
The IUPAC name of methyl 7-(2,2-dimethylpropanoyloxy)-3-oxononanoate (CID 508466) is methyl 7-(2,2-dimethylpropanoyloxy)-3-oxononanoate.
What is the SMILES notation for methyl 7-(2,2-dimethylpropanoyloxy)-3-oxononanoate?
The canonical SMILES for methyl 7-(2,2-dimethylpropanoyloxy)-3-oxononanoate is CCC(CCCC(=O)CC(=O)OC)OC(=O)C(C)(C)C.
What is the InChIKey of methyl 7-(2,2-dimethylpropanoyloxy)-3-oxononanoate?
The InChIKey is HASQLEZVJKNNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-6-12(20-14(18)15(2,3)4)9-7-8-11(16)10-13(17)19-5/h12H,6-10H2,1-5H3.
What are the key properties of methyl 7-(2,2-dimethylpropanoyloxy)-3-oxononanoate?
methyl 7-(2,2-dimethylpropanoyloxy)-3-oxononanoate has a molecular weight of 286.37 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2,2-dimethylpropanoyloxy)-3-oxononanoate is sourced from PubChem (CID 508466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).