bis(4-methylpentan-2-yl) hexanedioate

C18H34O4 — CID 582170

IUPACbis(4-methylpentan-2-yl) hexanedioate
SMILESCC(C)CC(C)OC(=O)CCCCC(=O)OC(C)CC(C)C
InChIInChI=1S/C18H34O4/c1-13(2)11-15(5)21-17(19)9-7-8-10-18(20)22-16(6)12-14(3)4/h13-16H,7-12H2,1-6H3
InChIKeyLYHRWRRIMHVFFZ-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.50
Rot. Bonds11

About bis(4-methylpentan-2-yl) hexanedioate

bis(4-methylpentan-2-yl) hexanedioate (PubChem CID 582170) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is bis(4-methylpentan-2-yl) hexanedioate.

Molecular Properties

Compound Namebis(4-methylpentan-2-yl) hexanedioate
PubChem CID582170
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namebis(4-methylpentan-2-yl) hexanedioate
SMILESCC(C)CC(C)OC(=O)CCCCC(=O)OC(C)CC(C)C
InChIInChI=1S/C18H34O4/c1-13(2)11-15(5)21-17(19)9-7-8-10-18(20)22-16(6)12-14(3)4/h13-16H,7-12H2,1-6H3
InChIKeyLYHRWRRIMHVFFZ-UHFFFAOYSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.50
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 bis(4-methylpentan-2-yl) hexanedioate?
The IUPAC name of bis(4-methylpentan-2-yl) hexanedioate (CID 582170) is bis(4-methylpentan-2-yl) hexanedioate.
What is the SMILES notation for bis(4-methylpentan-2-yl) hexanedioate?
The canonical SMILES for bis(4-methylpentan-2-yl) hexanedioate is CC(C)CC(C)OC(=O)CCCCC(=O)OC(C)CC(C)C.
What is the InChIKey of bis(4-methylpentan-2-yl) hexanedioate?
The InChIKey is LYHRWRRIMHVFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-13(2)11-15(5)21-17(19)9-7-8-10-18(20)22-16(6)12-14(3)4/h13-16H,7-12H2,1-6H3.
What are the key properties of bis(4-methylpentan-2-yl) hexanedioate?
bis(4-methylpentan-2-yl) hexanedioate has a molecular weight of 314.47 g/mol, XLogP of 4.50, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylpentan-2-yl) hexanedioate is sourced from PubChem (CID 582170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).