4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate

C14H26O4 — CID 91701587

IUPAC4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate
SMILESCCC(CC)COC(=O)CCC(=O)OCC(C)C
InChIInChI=1S/C14H26O4/c1-5-12(6-2)10-18-14(16)8-7-13(15)17-9-11(3)4/h11-12H,5-10H2,1-4H3
InChIKeyMBAIVYXKDHXDFL-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.95
Rot. Bonds9

About 4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate

4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate (PubChem CID 91701587) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate.

Molecular Properties

Compound Name4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate
PubChem CID91701587
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate
SMILESCCC(CC)COC(=O)CCC(=O)OCC(C)C
InChIInChI=1S/C14H26O4/c1-5-12(6-2)10-18-14(16)8-7-13(15)17-9-11(3)4/h11-12H,5-10H2,1-4H3
InChIKeyMBAIVYXKDHXDFL-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2-ethylbutyl) butanedioate
CID 87567542
1-O-ethyl 4-O-(2-ethylbutyl) butanedioate
CID 91702414
2-ethylbutyl 12-methyltridecanoate
CID 24821354
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
CID 91718206
1-O-(2-ethylbutyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732372
bis(2-methylpropyl) butanedioate;prop-1-ene
CID 159366466
2-ethylbutyl hexanoate;formaldehyde
CID 156639908
2-ethylhexyl 4-methylpentanoate
CID 134988368
2-methylpropyl 3-fluoropropanoate
CID 140916120
2-ethylhexyl 5-methylhexanoate
CID 129117635
1-O-hexyl 4-O-(2-methylpropyl) butanedioate
CID 91701616
1-O-heptyl 4-O-(2-methylpropyl) butanedioate
CID 91701617

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate?
The IUPAC name of 4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate (CID 91701587) is 4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate.
What is the SMILES notation for 4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate?
The canonical SMILES for 4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate is CCC(CC)COC(=O)CCC(=O)OCC(C)C.
What is the InChIKey of 4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate?
The InChIKey is MBAIVYXKDHXDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-5-12(6-2)10-18-14(16)8-7-13(15)17-9-11(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of 4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate?
4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate has a molecular weight of 258.36 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate is sourced from PubChem (CID 91701587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).