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

C15H26O5 — CID 91698634

IUPAC4-O-(2-methylpentan-3-yl) 1-O-(oxolan-2-ylmethyl) butanedioate
SMILESCCC(OC(=O)CCC(=O)OCC1CCCO1)C(C)C
InChIInChI=1S/C15H26O5/c1-4-13(11(2)3)20-15(17)8-7-14(16)19-10-12-6-5-9-18-12/h11-13H,4-10H2,1-3H3
InChIKeyYUZXAPFWBWBILV-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.47
Rot. Bonds8

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

4-O-(2-methylpentan-3-yl) 1-O-(oxolan-2-ylmethyl) butanedioate (PubChem CID 91698634) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-O-(2-methylpentan-3-yl) 1-O-(oxolan-2-ylmethyl) butanedioate.

Molecular Properties

Compound Name4-O-(2-methylpentan-3-yl) 1-O-(oxolan-2-ylmethyl) butanedioate
PubChem CID91698634
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name4-O-(2-methylpentan-3-yl) 1-O-(oxolan-2-ylmethyl) butanedioate
SMILESCCC(OC(=O)CCC(=O)OCC1CCCO1)C(C)C
InChIInChI=1S/C15H26O5/c1-4-13(11(2)3)20-15(17)8-7-14(16)19-10-12-6-5-9-18-12/h11-13H,4-10H2,1-3H3
InChIKeyYUZXAPFWBWBILV-UHFFFAOYSA-N
XLogP2.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylpentan-3-yl) 1-O-(oxolan-2-ylmethyl) butanedioate?
The IUPAC name of 4-O-(2-methylpentan-3-yl) 1-O-(oxolan-2-ylmethyl) butanedioate (CID 91698634) is 4-O-(2-methylpentan-3-yl) 1-O-(oxolan-2-ylmethyl) butanedioate.
What is the SMILES notation for 4-O-(2-methylpentan-3-yl) 1-O-(oxolan-2-ylmethyl) butanedioate?
The canonical SMILES for 4-O-(2-methylpentan-3-yl) 1-O-(oxolan-2-ylmethyl) butanedioate is CCC(OC(=O)CCC(=O)OCC1CCCO1)C(C)C.
What is the InChIKey of 4-O-(2-methylpentan-3-yl) 1-O-(oxolan-2-ylmethyl) butanedioate?
The InChIKey is YUZXAPFWBWBILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-4-13(11(2)3)20-15(17)8-7-14(16)19-10-12-6-5-9-18-12/h11-13H,4-10H2,1-3H3.
What are the key properties of 4-O-(2-methylpentan-3-yl) 1-O-(oxolan-2-ylmethyl) butanedioate?
4-O-(2-methylpentan-3-yl) 1-O-(oxolan-2-ylmethyl) butanedioate has a molecular weight of 286.37 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylpentan-3-yl) 1-O-(oxolan-2-ylmethyl) butanedioate is sourced from PubChem (CID 91698634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).