dihexyl 3-(3-methylbutyl)pentanedioate

C22H42O4 — CID 171439359

IUPACdihexyl 3-(3-methylbutyl)pentanedioate
SMILESCCCCCCOC(=O)CC(CCC(C)C)CC(=O)OCCCCCC
InChIInChI=1S/C22H42O4/c1-5-7-9-11-15-25-21(23)17-20(14-13-19(3)4)18-22(24)26-16-12-10-8-6-2/h19-20H,5-18H2,1-4H3
InChIKeyFJZGVGLNCFDZDJ-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.07
Rot. Bonds17

About dihexyl 3-(3-methylbutyl)pentanedioate

dihexyl 3-(3-methylbutyl)pentanedioate (PubChem CID 171439359) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is dihexyl 3-(3-methylbutyl)pentanedioate.

Molecular Properties

Compound Namedihexyl 3-(3-methylbutyl)pentanedioate
PubChem CID171439359
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Namedihexyl 3-(3-methylbutyl)pentanedioate
SMILESCCCCCCOC(=O)CC(CCC(C)C)CC(=O)OCCCCCC
InChIInChI=1S/C22H42O4/c1-5-7-9-11-15-25-21(23)17-20(14-13-19(3)4)18-22(24)26-16-12-10-8-6-2/h19-20H,5-18H2,1-4H3
InChIKeyFJZGVGLNCFDZDJ-UHFFFAOYSA-N
XLogP6.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.07
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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Related Compounds

nonyl 3-methylbutanoate
CID 5463914
nonyl 3-butyloctadecanoate
CID 175017137
azane;octyl 3-octylundecanoate
CID 175071049
1-O-decyl 4-O-(4-methylpentyl) butanedioate
CID 91702254
1-O-hexyl 3-O-(3-methylbutyl) propanedioate
CID 91703569
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964
butyl 3-dodecylheptadecanoate
CID 23148765
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
12-methyltridecyl heptadecanoate
CID 56935909

Frequently Asked Questions

What is the IUPAC name of dihexyl 3-(3-methylbutyl)pentanedioate?
The IUPAC name of dihexyl 3-(3-methylbutyl)pentanedioate (CID 171439359) is dihexyl 3-(3-methylbutyl)pentanedioate.
What is the SMILES notation for dihexyl 3-(3-methylbutyl)pentanedioate?
The canonical SMILES for dihexyl 3-(3-methylbutyl)pentanedioate is CCCCCCOC(=O)CC(CCC(C)C)CC(=O)OCCCCCC.
What is the InChIKey of dihexyl 3-(3-methylbutyl)pentanedioate?
The InChIKey is FJZGVGLNCFDZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-5-7-9-11-15-25-21(23)17-20(14-13-19(3)4)18-22(24)26-16-12-10-8-6-2/h19-20H,5-18H2,1-4H3.
What are the key properties of dihexyl 3-(3-methylbutyl)pentanedioate?
dihexyl 3-(3-methylbutyl)pentanedioate has a molecular weight of 370.57 g/mol, XLogP of 6.07, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl 3-(3-methylbutyl)pentanedioate is sourced from PubChem (CID 171439359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).