1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate

C13H24O4 — CID 91717917

IUPAC1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate
SMILESCCCCOC(=O)CC(=O)OC(C)C(C)(C)C
InChIInChI=1S/C13H24O4/c1-6-7-8-16-11(14)9-12(15)17-10(2)13(3,4)5/h10H,6-9H2,1-5H3
InChIKeyXSAYKAGGMXLSRU-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.70
Rot. Bonds6

About 1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate

1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate (PubChem CID 91717917) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate
PubChem CID91717917
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate
SMILESCCCCOC(=O)CC(=O)OC(C)C(C)(C)C
InChIInChI=1S/C13H24O4/c1-6-7-8-16-11(14)9-12(15)17-10(2)13(3,4)5/h10H,6-9H2,1-5H3
InChIKeyXSAYKAGGMXLSRU-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate
CID 91706886
5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708282
3-O-butan-2-yl 1-O-octyl propanedioate
CID 91703518
4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate
CID 91702542
3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate
CID 91703699
6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate
CID 91713968
1-O-decyl 3-O-hexan-3-yl propanedioate
CID 91703486
1-O-butyl 3-O-(2,2-dichloroethyl) propanedioate
CID 91692830
bis(3,3-dimethylbutan-2-yl) pentanedioate
CID 87993219
dioctyl propanedioate;titanium
CID 174779164
3-butoxy-3-oxopropanoic acid
CID 21201188
3-O-heptan-4-yl 1-O-octyl propanedioate
CID 91703951

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate?
The IUPAC name of 1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate (CID 91717917) is 1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate.
What is the SMILES notation for 1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate?
The canonical SMILES for 1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate is CCCCOC(=O)CC(=O)OC(C)C(C)(C)C.
What is the InChIKey of 1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate?
The InChIKey is XSAYKAGGMXLSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-7-8-16-11(14)9-12(15)17-10(2)13(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of 1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate?
1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate 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 1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate is sourced from PubChem (CID 91717917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).