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

C19H36O4 — CID 58052162

IUPAC(1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C19H36O4/c1-5-7-8-9-10-11-12-13-14-15-17(20)23-18(16(3)4)19(21)22-6-2/h16,18H,5-15H2,1-4H3
InChIKeyAVHVZGXANSBVET-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.04
Rot. Bonds14

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

(1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate (PubChem CID 58052162) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is (1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate.

Molecular Properties

Compound Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate
PubChem CID58052162
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C19H36O4/c1-5-7-8-9-10-11-12-13-14-15-17(20)23-18(16(3)4)19(21)22-6-2/h16,18H,5-15H2,1-4H3
InChIKeyAVHVZGXANSBVET-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.04
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) octanoate
CID 58096719
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
2,4-dimethylpentan-3-yl decanoate
CID 58052157
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

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate?
The IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate (CID 58052162) is (1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate.
What is the SMILES notation for (1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate?
The canonical SMILES for (1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate is CCCCCCCCCCCC(=O)OC(C(=O)OCC)C(C)C.
What is the InChIKey of (1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate?
The InChIKey is AVHVZGXANSBVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-5-7-8-9-10-11-12-13-14-15-17(20)23-18(16(3)4)19(21)22-6-2/h16,18H,5-15H2,1-4H3.
What are the key properties of (1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate?
(1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate has a molecular weight of 328.49 g/mol, XLogP of 5.04, 14 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) dodecanoate is sourced from PubChem (CID 58052162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).