2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate

C12H20O5 — CID 123747278

IUPAC2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate
SMILESCCCC(C)C(=O)OCCOC(=O)CC(C)=O
InChIInChI=1S/C12H20O5/c1-4-5-9(2)12(15)17-7-6-16-11(14)8-10(3)13/h9H,4-8H2,1-3H3
InChIKeyPELUGJGOGXTJFU-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.49
Rot. Bonds8

About 2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate

2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate (PubChem CID 123747278) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate.

Molecular Properties

Compound Name2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate
PubChem CID123747278
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate
SMILESCCCC(C)C(=O)OCCOC(=O)CC(C)=O
InChIInChI=1S/C12H20O5/c1-4-5-9(2)12(15)17-7-6-16-11(14)8-10(3)13/h9H,4-8H2,1-3H3
InChIKeyPELUGJGOGXTJFU-UHFFFAOYSA-N
XLogP1.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-pentan-2-yloxyethyl 3-oxobutanoate
CID 59193436
3,5-dimethyldodecyl 3-oxobutanoate
CID 174762891
propyl 2-methylhexanoate
CID 15464658
propyl 3-amino-2-methylpropanoate
CID 54192704
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tetradecyl 3-oxobutanoate
CID 3018053
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
CID 157257666
CID 157257666
dodecyl 2-methylhexanoate
CID 20682052
butyl 3-oxobutanoate;ethyl 3-oxobutanoate
CID 146405980
(iodoamino)methyl 2-methylpentanoate
CID 170254350
decyl 2-methylhexanoate
CID 86220664

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate?
The IUPAC name of 2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate (CID 123747278) is 2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate.
What is the SMILES notation for 2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate?
The canonical SMILES for 2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate is CCCC(C)C(=O)OCCOC(=O)CC(C)=O.
What is the InChIKey of 2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate?
The InChIKey is PELUGJGOGXTJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-5-9(2)12(15)17-7-6-16-11(14)8-10(3)13/h9H,4-8H2,1-3H3.
What are the key properties of 2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate?
2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate has a molecular weight of 244.29 g/mol, XLogP of 1.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutanoyloxy)ethyl 2-methylpentanoate is sourced from PubChem (CID 123747278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).