4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate

C13H24O4 — CID 91702542

IUPAC4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate
SMILESCCCOC(=O)CCC(=O)OC(C)C(C)(C)C
InChIInChI=1S/C13H24O4/c1-6-9-16-11(14)7-8-12(15)17-10(2)13(3,4)5/h10H,6-9H2,1-5H3
InChIKeyRFRNRLNMCNXJSX-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.70
Rot. Bonds6

About 4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate

4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate (PubChem CID 91702542) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate.

Molecular Properties

Compound Name4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate
PubChem CID91702542
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate
SMILESCCCOC(=O)CCC(=O)OC(C)C(C)(C)C
InChIInChI=1S/C13H24O4/c1-6-9-16-11(14)7-8-12(15)17-10(2)13(3,4)5/h10H,6-9H2,1-5H3
InChIKeyRFRNRLNMCNXJSX-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708282
5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate
CID 91706886
4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate
CID 91702541
5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate
CID 91718042
6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate
CID 91713968
bis(3,3-dimethylbutan-2-yl) pentanedioate
CID 87993219
1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate
CID 91717917
5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708276
1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91702711
dipropyl 4,7-dioxodecanedioate
CID 174356334
4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate
CID 159327262
4-O-(6-ethyloctan-3-yl) 1-O-propyl butanedioate
CID 91702561

Frequently Asked Questions

What is the IUPAC name of 4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate?
The IUPAC name of 4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate (CID 91702542) is 4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate.
What is the SMILES notation for 4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate?
The canonical SMILES for 4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate is CCCOC(=O)CCC(=O)OC(C)C(C)(C)C.
What is the InChIKey of 4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate?
The InChIKey is RFRNRLNMCNXJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-9-16-11(14)7-8-12(15)17-10(2)13(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of 4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate?
4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate has a molecular weight of 244.33 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate is sourced from PubChem (CID 91702542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).