(1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate

C15H28O4 — CID 58096719

IUPAC(1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate
SMILESCCCCCCCC(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C15H28O4/c1-5-7-8-9-10-11-13(16)19-14(12(3)4)15(17)18-6-2/h12,14H,5-11H2,1-4H3
InChIKeyBDSIKSISRWIDCZ-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.48
Rot. Bonds10

About (1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate

(1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate (PubChem CID 58096719) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate.

Molecular Properties

Compound Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate
PubChem CID58096719
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate
SMILESCCCCCCCC(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C15H28O4/c1-5-7-8-9-10-11-13(16)19-14(12(3)4)15(17)18-6-2/h12,14H,5-11H2,1-4H3
InChIKeyBDSIKSISRWIDCZ-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate
CID 58052162
diethyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237476
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate
CID 130432169
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate
CID 88565316
diethyl 2,3-di(octadec-9-enoyloxy)butanedioate
CID 123527003
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-11-methylpentadec-9-enoate
CID 58356845
(1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate
CID 58096941
1-aminoethyl decanoate
CID 87547112
(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid
CID 88514645
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
3-methylbutan-2-yl icosanoate
CID 58052123
2,4-dimethylpentan-3-yl decanoate
CID 58052157

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate?
The IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate (CID 58096719) is (1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate.
What is the SMILES notation for (1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate?
The canonical SMILES for (1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate is CCCCCCCC(=O)OC(C(=O)OCC)C(C)C.
What is the InChIKey of (1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate?
The InChIKey is BDSIKSISRWIDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-5-7-8-9-10-11-13(16)19-14(12(3)4)15(17)18-6-2/h12,14H,5-11H2,1-4H3.
What are the key properties of (1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate?
(1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate has a molecular weight of 272.38 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate is sourced from PubChem (CID 58096719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).