dibutan-2-yl decanedioate

C18H34O4 — CID 20535569

IUPACdibutan-2-yl decanedioate
SMILESCCC(C)OC(=O)CCCCCCCCC(=O)OC(C)CC
InChIInChI=1S/C18H34O4/c1-5-15(3)21-17(19)13-11-9-7-8-10-12-14-18(20)22-16(4)6-2/h15-16H,5-14H2,1-4H3
InChIKeyJGUUIBLHKUOFLK-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.79
Rot. Bonds13

About dibutan-2-yl decanedioate

dibutan-2-yl decanedioate (PubChem CID 20535569) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is dibutan-2-yl decanedioate.

Molecular Properties

Compound Namedibutan-2-yl decanedioate
PubChem CID20535569
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namedibutan-2-yl decanedioate
SMILESCCC(C)OC(=O)CCCCCCCCC(=O)OC(C)CC
InChIInChI=1S/C18H34O4/c1-5-15(3)21-17(19)13-11-9-7-8-10-12-14-18(20)22-16(4)6-2/h15-16H,5-14H2,1-4H3
InChIKeyJGUUIBLHKUOFLK-UHFFFAOYSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.79
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 dibutan-2-yl decanedioate?
The IUPAC name of dibutan-2-yl decanedioate (CID 20535569) is dibutan-2-yl decanedioate.
What is the SMILES notation for dibutan-2-yl decanedioate?
The canonical SMILES for dibutan-2-yl decanedioate is CCC(C)OC(=O)CCCCCCCCC(=O)OC(C)CC.
What is the InChIKey of dibutan-2-yl decanedioate?
The InChIKey is JGUUIBLHKUOFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-5-15(3)21-17(19)13-11-9-7-8-10-12-14-18(20)22-16(4)6-2/h15-16H,5-14H2,1-4H3.
What are the key properties of dibutan-2-yl decanedioate?
dibutan-2-yl decanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.79, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl decanedioate is sourced from PubChem (CID 20535569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).