dipropan-2-yl octanedioate

C14H26O4 — CID 14970431

IUPACdipropan-2-yl octanedioate
SMILESCC(C)OC(=O)CCCCCCC(=O)OC(C)C
InChIInChI=1S/C14H26O4/c1-11(2)17-13(15)9-7-5-6-8-10-14(16)18-12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyYAZDOAOYNSUCPT-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.23
Rot. Bonds9

About dipropan-2-yl octanedioate

dipropan-2-yl octanedioate (PubChem CID 14970431) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is dipropan-2-yl octanedioate.

Molecular Properties

Compound Namedipropan-2-yl octanedioate
PubChem CID14970431
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namedipropan-2-yl octanedioate
SMILESCC(C)OC(=O)CCCCCCC(=O)OC(C)C
InChIInChI=1S/C14H26O4/c1-11(2)17-13(15)9-7-5-6-8-10-14(16)18-12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyYAZDOAOYNSUCPT-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.23
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 dipropan-2-yl octanedioate?
The IUPAC name of dipropan-2-yl octanedioate (CID 14970431) is dipropan-2-yl octanedioate.
What is the SMILES notation for dipropan-2-yl octanedioate?
The canonical SMILES for dipropan-2-yl octanedioate is CC(C)OC(=O)CCCCCCC(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl octanedioate?
The InChIKey is YAZDOAOYNSUCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-11(2)17-13(15)9-7-5-6-8-10-14(16)18-12(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of dipropan-2-yl octanedioate?
dipropan-2-yl octanedioate has a molecular weight of 258.36 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl octanedioate is sourced from PubChem (CID 14970431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).