6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate

C17H32O4 — CID 91713820

IUPAC6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate
SMILESCC(C)COC(=O)CCCCC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C17H32O4/c1-12(2)11-20-15(18)9-7-8-10-16(19)21-17(13(3)4)14(5)6/h12-14,17H,7-11H2,1-6H3
InChIKeySRIUMBSREVUAGZ-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.97
Rot. Bonds10

About 6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate

6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate (PubChem CID 91713820) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate.

Molecular Properties

Compound Name6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate
PubChem CID91713820
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate
SMILESCC(C)COC(=O)CCCCC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C17H32O4/c1-12(2)11-20-15(18)9-7-8-10-16(19)21-17(13(3)4)14(5)6/h12-14,17H,7-11H2,1-6H3
InChIKeySRIUMBSREVUAGZ-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.97
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 6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate?
The IUPAC name of 6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate (CID 91713820) is 6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate.
What is the SMILES notation for 6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate?
The canonical SMILES for 6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate is CC(C)COC(=O)CCCCC(=O)OC(C(C)C)C(C)C.
What is the InChIKey of 6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate?
The InChIKey is SRIUMBSREVUAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-12(2)11-20-15(18)9-7-8-10-16(19)21-17(13(3)4)14(5)6/h12-14,17H,7-11H2,1-6H3.
What are the key properties of 6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate?
6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate has a molecular weight of 300.44 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate is sourced from PubChem (CID 91713820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).