4-O-(3-methylbutan-2-yl) 1-O-(oxolan-2-ylmethyl) butanedioate

C14H24O5 — CID 91695863

IUPAC4-O-(3-methylbutan-2-yl) 1-O-(oxolan-2-ylmethyl) butanedioate
SMILESCC(C)C(C)OC(=O)CCC(=O)OCC1CCCO1
InChIInChI=1S/C14H24O5/c1-10(2)11(3)19-14(16)7-6-13(15)18-9-12-5-4-8-17-12/h10-12H,4-9H2,1-3H3
InChIKeyUOUYPQGZNCGMBE-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.08
Rot. Bonds7

About 4-O-(3-methylbutan-2-yl) 1-O-(oxolan-2-ylmethyl) butanedioate

4-O-(3-methylbutan-2-yl) 1-O-(oxolan-2-ylmethyl) butanedioate (PubChem CID 91695863) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-O-(3-methylbutan-2-yl) 1-O-(oxolan-2-ylmethyl) butanedioate.

Molecular Properties

Compound Name4-O-(3-methylbutan-2-yl) 1-O-(oxolan-2-ylmethyl) butanedioate
PubChem CID91695863
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name4-O-(3-methylbutan-2-yl) 1-O-(oxolan-2-ylmethyl) butanedioate
SMILESCC(C)C(C)OC(=O)CCC(=O)OCC1CCCO1
InChIInChI=1S/C14H24O5/c1-10(2)11(3)19-14(16)7-6-13(15)18-9-12-5-4-8-17-12/h10-12H,4-9H2,1-3H3
InChIKeyUOUYPQGZNCGMBE-UHFFFAOYSA-N
XLogP2.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-(3-methylbutan-2-yl) 1-O-(oxolan-2-ylmethyl) butanedioate?
The IUPAC name of 4-O-(3-methylbutan-2-yl) 1-O-(oxolan-2-ylmethyl) butanedioate (CID 91695863) is 4-O-(3-methylbutan-2-yl) 1-O-(oxolan-2-ylmethyl) butanedioate.
What is the SMILES notation for 4-O-(3-methylbutan-2-yl) 1-O-(oxolan-2-ylmethyl) butanedioate?
The canonical SMILES for 4-O-(3-methylbutan-2-yl) 1-O-(oxolan-2-ylmethyl) butanedioate is CC(C)C(C)OC(=O)CCC(=O)OCC1CCCO1.
What is the InChIKey of 4-O-(3-methylbutan-2-yl) 1-O-(oxolan-2-ylmethyl) butanedioate?
The InChIKey is UOUYPQGZNCGMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-10(2)11(3)19-14(16)7-6-13(15)18-9-12-5-4-8-17-12/h10-12H,4-9H2,1-3H3.
What are the key properties of 4-O-(3-methylbutan-2-yl) 1-O-(oxolan-2-ylmethyl) butanedioate?
4-O-(3-methylbutan-2-yl) 1-O-(oxolan-2-ylmethyl) butanedioate has a molecular weight of 272.34 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-methylbutan-2-yl) 1-O-(oxolan-2-ylmethyl) butanedioate is sourced from PubChem (CID 91695863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).