diethyl 3-propylpentanedioate

C12H22O4 — CID 18618095

IUPACdiethyl 3-propylpentanedioate
SMILESCCCC(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C12H22O4/c1-4-7-10(8-11(13)15-5-2)9-12(14)16-6-3/h10H,4-9H2,1-3H3
InChIKeyWASGQQQMQHZYNB-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.31
Rot. Bonds8

About diethyl 3-propylpentanedioate

diethyl 3-propylpentanedioate (PubChem CID 18618095) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is diethyl 3-propylpentanedioate.

Molecular Properties

Compound Namediethyl 3-propylpentanedioate
PubChem CID18618095
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namediethyl 3-propylpentanedioate
SMILESCCCC(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C12H22O4/c1-4-7-10(8-11(13)15-5-2)9-12(14)16-6-3/h10H,4-9H2,1-3H3
InChIKeyWASGQQQMQHZYNB-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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 diethyl 3-propylpentanedioate?
The IUPAC name of diethyl 3-propylpentanedioate (CID 18618095) is diethyl 3-propylpentanedioate.
What is the SMILES notation for diethyl 3-propylpentanedioate?
The canonical SMILES for diethyl 3-propylpentanedioate is CCCC(CC(=O)OCC)CC(=O)OCC.
What is the InChIKey of diethyl 3-propylpentanedioate?
The InChIKey is WASGQQQMQHZYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-7-10(8-11(13)15-5-2)9-12(14)16-6-3/h10H,4-9H2,1-3H3.
What are the key properties of diethyl 3-propylpentanedioate?
diethyl 3-propylpentanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-propylpentanedioate is sourced from PubChem (CID 18618095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).