dipropyl hexanedioate

C12H22O4 — CID 7790

IUPACdipropyl hexanedioate
SMILESCCCOC(=O)CCCCC(=O)OCCC
InChIInChI=1S/C12H22O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-10H2,1-2H3
InChIKeyNKOUWLLFHNBUDW-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.45
Rot. Bonds9

About dipropyl hexanedioate

dipropyl hexanedioate (PubChem CID 7790) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is dipropyl hexanedioate.

Molecular Properties

Compound Namedipropyl hexanedioate
PubChem CID7790
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namedipropyl hexanedioate
SMILESCCCOC(=O)CCCCC(=O)OCCC
InChIInChI=1S/C12H22O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-10H2,1-2H3
InChIKeyNKOUWLLFHNBUDW-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'}

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Frequently Asked Questions

What is the IUPAC name of dipropyl hexanedioate?
The IUPAC name of dipropyl hexanedioate (CID 7790) is dipropyl hexanedioate.
What is the SMILES notation for dipropyl hexanedioate?
The canonical SMILES for dipropyl hexanedioate is CCCOC(=O)CCCCC(=O)OCCC.
What is the InChIKey of dipropyl hexanedioate?
The InChIKey is NKOUWLLFHNBUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-10H2,1-2H3.
What are the key properties of dipropyl hexanedioate?
dipropyl hexanedioate 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 dipropyl hexanedioate is sourced from PubChem (CID 7790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).