(2-methyl-3-propanoyloxypentyl) propanoate

C12H22O4 — CID 545094

IUPAC(2-methyl-3-propanoyloxypentyl) propanoate
SMILESCCC(=O)OCC(C)C(CC)OC(=O)CC
InChIInChI=1S/C12H22O4/c1-5-10(16-12(14)7-3)9(4)8-15-11(13)6-2/h9-10H,5-8H2,1-4H3
InChIKeyKBICWBXYXGCCJI-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.31
Rot. Bonds7

About (2-methyl-3-propanoyloxypentyl) propanoate

(2-methyl-3-propanoyloxypentyl) propanoate (PubChem CID 545094) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (2-methyl-3-propanoyloxypentyl) propanoate.

Molecular Properties

Compound Name(2-methyl-3-propanoyloxypentyl) propanoate
PubChem CID545094
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(2-methyl-3-propanoyloxypentyl) propanoate
SMILESCCC(=O)OCC(C)C(CC)OC(=O)CC
InChIInChI=1S/C12H22O4/c1-5-10(16-12(14)7-3)9(4)8-15-11(13)6-2/h9-10H,5-8H2,1-4H3
InChIKeyKBICWBXYXGCCJI-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-propanoyloxypentyl) propanoate?
The IUPAC name of (2-methyl-3-propanoyloxypentyl) propanoate (CID 545094) is (2-methyl-3-propanoyloxypentyl) propanoate.
What is the SMILES notation for (2-methyl-3-propanoyloxypentyl) propanoate?
The canonical SMILES for (2-methyl-3-propanoyloxypentyl) propanoate is CCC(=O)OCC(C)C(CC)OC(=O)CC.
What is the InChIKey of (2-methyl-3-propanoyloxypentyl) propanoate?
The InChIKey is KBICWBXYXGCCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-10(16-12(14)7-3)9(4)8-15-11(13)6-2/h9-10H,5-8H2,1-4H3.
What are the key properties of (2-methyl-3-propanoyloxypentyl) propanoate?
(2-methyl-3-propanoyloxypentyl) propanoate has a molecular weight of 230.30 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-propanoyloxypentyl) propanoate is sourced from PubChem (CID 545094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).