dipropan-2-yl hexanedioate

C12H22O4 — CID 23368

IUPACdipropan-2-yl hexanedioate
SMILESCC(C)OC(=O)CCCCC(=O)OC(C)C
InChIInChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyZDQWESQEGGJUCH-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.45
Rot. Bonds7

About dipropan-2-yl hexanedioate

dipropan-2-yl hexanedioate (PubChem CID 23368) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is dipropan-2-yl hexanedioate.

Molecular Properties

Compound Namedipropan-2-yl hexanedioate
PubChem CID23368
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namedipropan-2-yl hexanedioate
SMILESCC(C)OC(=O)CCCCC(=O)OC(C)C
InChIInChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyZDQWESQEGGJUCH-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dipropan-2-yl hexanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl hexanedioate?
The IUPAC name of dipropan-2-yl hexanedioate (CID 23368) is dipropan-2-yl hexanedioate.
What is the SMILES notation for dipropan-2-yl hexanedioate?
The canonical SMILES for dipropan-2-yl hexanedioate is CC(C)OC(=O)CCCCC(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl hexanedioate?
The InChIKey is ZDQWESQEGGJUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of dipropan-2-yl hexanedioate?
dipropan-2-yl hexanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl hexanedioate is sourced from PubChem (CID 23368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).