3-(3-methylpentanoyloxy)butan-2-yl 3-methylpentanoate

C16H30O4 — CID 3068928

IUPAC3-(3-methylpentanoyloxy)butan-2-yl 3-methylpentanoate
SMILESCCC(C)CC(=O)OC(C)C(C)OC(=O)CC(C)CC
InChIInChI=1S/C16H30O4/c1-7-11(3)9-15(17)19-13(5)14(6)20-16(18)10-12(4)8-2/h11-14H,7-10H2,1-6H3
InChIKeyGWNMIQRGDYKMPM-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.72
Rot. Bonds9

About 3-(3-methylpentanoyloxy)butan-2-yl 3-methylpentanoate

3-(3-methylpentanoyloxy)butan-2-yl 3-methylpentanoate (PubChem CID 3068928) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 3-(3-methylpentanoyloxy)butan-2-yl 3-methylpentanoate.

Molecular Properties

Compound Name3-(3-methylpentanoyloxy)butan-2-yl 3-methylpentanoate
PubChem CID3068928
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name3-(3-methylpentanoyloxy)butan-2-yl 3-methylpentanoate
SMILESCCC(C)CC(=O)OC(C)C(C)OC(=O)CC(C)CC
InChIInChI=1S/C16H30O4/c1-7-11(3)9-15(17)19-13(5)14(6)20-16(18)10-12(4)8-2/h11-14H,7-10H2,1-6H3
InChIKeyGWNMIQRGDYKMPM-UHFFFAOYSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpentanoyloxy)butan-2-yl 3-methylpentanoate?
The IUPAC name of 3-(3-methylpentanoyloxy)butan-2-yl 3-methylpentanoate (CID 3068928) is 3-(3-methylpentanoyloxy)butan-2-yl 3-methylpentanoate.
What is the SMILES notation for 3-(3-methylpentanoyloxy)butan-2-yl 3-methylpentanoate?
The canonical SMILES for 3-(3-methylpentanoyloxy)butan-2-yl 3-methylpentanoate is CCC(C)CC(=O)OC(C)C(C)OC(=O)CC(C)CC.
What is the InChIKey of 3-(3-methylpentanoyloxy)butan-2-yl 3-methylpentanoate?
The InChIKey is GWNMIQRGDYKMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-7-11(3)9-15(17)19-13(5)14(6)20-16(18)10-12(4)8-2/h11-14H,7-10H2,1-6H3.
What are the key properties of 3-(3-methylpentanoyloxy)butan-2-yl 3-methylpentanoate?
3-(3-methylpentanoyloxy)butan-2-yl 3-methylpentanoate has a molecular weight of 286.41 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpentanoyloxy)butan-2-yl 3-methylpentanoate is sourced from PubChem (CID 3068928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).