2-pentanoyloxyethyl pentanoate

C12H22O4 — CID 20870654

IUPAC2-pentanoyloxyethyl pentanoate
SMILESCCCCC(=O)OCCOC(=O)CCCC
InChIInChI=1S/C12H22O4/c1-3-5-7-11(13)15-9-10-16-12(14)8-6-4-2/h3-10H2,1-2H3
InChIKeyPVCYPHXUHJFRNZ-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.45
Rot. Bonds9

About 2-pentanoyloxyethyl pentanoate

2-pentanoyloxyethyl pentanoate (PubChem CID 20870654) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-pentanoyloxyethyl pentanoate.

Molecular Properties

Compound Name2-pentanoyloxyethyl pentanoate
PubChem CID20870654
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-pentanoyloxyethyl pentanoate
SMILESCCCCC(=O)OCCOC(=O)CCCC
InChIInChI=1S/C12H22O4/c1-3-5-7-11(13)15-9-10-16-12(14)8-6-4-2/h3-10H2,1-2H3
InChIKeyPVCYPHXUHJFRNZ-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-pentanoyloxyethyl pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Amyl butyrate
CID 10890
Butyl valerate
CID 61137
Dipropyl Adipate
CID 7790
Hexyl valerate
CID 70694
Dibutyl Adipate
CID 7784
Diethyl Adipate
CID 8844
Pentyl valerate
CID 62433
Isopropyl valerate
CID 87598
Dipropyl Acetate
CID 67328
Propylene glycol dibutyrate
CID 170948
Isobutyl valerate
CID 66356
Bis(2-butoxyethyl) adipate
CID 8837

Frequently Asked Questions

What is the IUPAC name of 2-pentanoyloxyethyl pentanoate?
The IUPAC name of 2-pentanoyloxyethyl pentanoate (CID 20870654) is 2-pentanoyloxyethyl pentanoate.
What is the SMILES notation for 2-pentanoyloxyethyl pentanoate?
The canonical SMILES for 2-pentanoyloxyethyl pentanoate is CCCCC(=O)OCCOC(=O)CCCC.
What is the InChIKey of 2-pentanoyloxyethyl pentanoate?
The InChIKey is PVCYPHXUHJFRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-5-7-11(13)15-9-10-16-12(14)8-6-4-2/h3-10H2,1-2H3.
What are the key properties of 2-pentanoyloxyethyl pentanoate?
2-pentanoyloxyethyl pentanoate has a molecular weight of 230.30 g/mol, XLogP of 2.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentanoyloxyethyl pentanoate is sourced from PubChem (CID 20870654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).