1-O-ethyl 4-O-propan-2-yl 2-propan-2-ylbutanedioate

C12H22O4 — CID 174674506

IUPAC1-O-ethyl 4-O-propan-2-yl 2-propan-2-ylbutanedioate
SMILESCCOC(=O)C(CC(=O)OC(C)C)C(C)C
InChIInChI=1S/C12H22O4/c1-6-15-12(14)10(8(2)3)7-11(13)16-9(4)5/h8-10H,6-7H2,1-5H3
InChIKeyVFRAXZBRBBJGGA-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.16
Rot. Bonds6

About 1-O-ethyl 4-O-propan-2-yl 2-propan-2-ylbutanedioate

1-O-ethyl 4-O-propan-2-yl 2-propan-2-ylbutanedioate (PubChem CID 174674506) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 1-O-ethyl 4-O-propan-2-yl 2-propan-2-ylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-propan-2-yl 2-propan-2-ylbutanedioate
PubChem CID174674506
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name1-O-ethyl 4-O-propan-2-yl 2-propan-2-ylbutanedioate
SMILESCCOC(=O)C(CC(=O)OC(C)C)C(C)C
InChIInChI=1S/C12H22O4/c1-6-15-12(14)10(8(2)3)7-11(13)16-9(4)5/h8-10H,6-7H2,1-5H3
InChIKeyVFRAXZBRBBJGGA-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-chloro-2-propan-2-ylpent-4-enoate
CID 13370940
6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
CID 18705246
diethyl 2-ethyl-3-methylpentanedioate
CID 13403909
2-(1-methoxyethyl)-4-oxo-4-propan-2-yloxybutanoic acid
CID 118686479
ethyl 5-carbamoyl-4-oxo-2-propan-2-ylheptanoate
CID 170987152
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
ethyl 4-formyl-3-propan-2-ylpent-4-enoate
CID 151463470
ethyl 2-(cyanomethyl)-3-methylbutanoate
CID 134955615
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
diethyl 2-ethyl-3-propan-2-ylbutanedioate
CID 22639846

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-propan-2-yl 2-propan-2-ylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-propan-2-yl 2-propan-2-ylbutanedioate (CID 174674506) is 1-O-ethyl 4-O-propan-2-yl 2-propan-2-ylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-propan-2-yl 2-propan-2-ylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-propan-2-yl 2-propan-2-ylbutanedioate is CCOC(=O)C(CC(=O)OC(C)C)C(C)C.
What is the InChIKey of 1-O-ethyl 4-O-propan-2-yl 2-propan-2-ylbutanedioate?
The InChIKey is VFRAXZBRBBJGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-6-15-12(14)10(8(2)3)7-11(13)16-9(4)5/h8-10H,6-7H2,1-5H3.
What are the key properties of 1-O-ethyl 4-O-propan-2-yl 2-propan-2-ylbutanedioate?
1-O-ethyl 4-O-propan-2-yl 2-propan-2-ylbutanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-propan-2-yl 2-propan-2-ylbutanedioate is sourced from PubChem (CID 174674506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).