4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate

C13H24O4 — CID 91713409

IUPAC4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate
SMILESCCOC(=O)CCC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C13H24O4/c1-6-16-11(14)7-8-12(15)17-13(9(2)3)10(4)5/h9-10,13H,6-8H2,1-5H3
InChIKeyCVPZKQPLNQOBLN-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.55
Rot. Bonds7

About 4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate

4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate (PubChem CID 91713409) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate.

Molecular Properties

Compound Name4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate
PubChem CID91713409
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate
SMILESCCOC(=O)CCC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C13H24O4/c1-6-16-11(14)7-8-12(15)17-13(9(2)3)10(4)5/h9-10,13H,6-8H2,1-5H3
InChIKeyCVPZKQPLNQOBLN-UHFFFAOYSA-N
XLogP2.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate
CID 91701628
6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate
CID 91713820
2,4-dimethylpentan-3-yl decanoate
CID 58052157
4-O-(2,4-dimethylpentan-3-yl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734947
5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate
CID 91706147
5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate
CID 91718042
2,4-dimethylpentan-3-yl propanoate;methane
CID 167541618
ethyl 5-amino-4-oxohexanoate
CID 76602913
1-O-ethyl 4-O-(2-methylbutyl) butanedioate
CID 523525
1-O-ethyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate
CID 91731999
ethyl 4-(3-methylbutan-2-ylamino)-4-oxobutanoate
CID 60712403
4-O-ethyl 1-O-methyl butanedioate
CID 522068

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate?
The IUPAC name of 4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate (CID 91713409) is 4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate.
What is the SMILES notation for 4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate?
The canonical SMILES for 4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate is CCOC(=O)CCC(=O)OC(C(C)C)C(C)C.
What is the InChIKey of 4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate?
The InChIKey is CVPZKQPLNQOBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-16-11(14)7-8-12(15)17-13(9(2)3)10(4)5/h9-10,13H,6-8H2,1-5H3.
What are the key properties of 4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate?
4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate has a molecular weight of 244.33 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate is sourced from PubChem (CID 91713409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).