bis(3-butylheptyl) hexanedioate

C28H54O4 — CID 170341681

IUPACbis(3-butylheptyl) hexanedioate
SMILESCCCCC(CCCC)CCOC(=O)CCCCC(=O)OCCC(CCCC)CCCC
InChIInChI=1S/C28H54O4/c1-5-9-15-25(16-10-6-2)21-23-31-27(29)19-13-14-20-28(30)32-24-22-26(17-11-7-3)18-12-8-4/h25-26H,5-24H2,1-4H3
InChIKeyQUTXXZZCSVBZOS-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.41
Rot. Bonds23

About bis(3-butylheptyl) hexanedioate

bis(3-butylheptyl) hexanedioate (PubChem CID 170341681) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is bis(3-butylheptyl) hexanedioate.

Molecular Properties

Compound Namebis(3-butylheptyl) hexanedioate
PubChem CID170341681
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Namebis(3-butylheptyl) hexanedioate
SMILESCCCCC(CCCC)CCOC(=O)CCCCC(=O)OCCC(CCCC)CCCC
InChIInChI=1S/C28H54O4/c1-5-9-15-25(16-10-6-2)21-23-31-27(29)19-13-14-20-28(30)32-24-22-26(17-11-7-3)18-12-8-4/h25-26H,5-24H2,1-4H3
InChIKeyQUTXXZZCSVBZOS-UHFFFAOYSA-N
XLogP8.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.41
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

3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
3-heptyldecyl 8-aminooctanoate
CID 169107618
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
3-octylundecan-1-ol;3-octylundecyl 6-bromohexanoate
CID 159081760
1-O-butyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708796
1-O-heptyl 5-O-[3-(2-methoxyethyl)nonyl] pentanedioate
CID 91708805
bis(3-pentyloctyl) 9-[[ethyl(methyl)amino]methyl]nonadecanedioate
CID 118403768
3-methylheptyl octadecanoate
CID 174610316

Frequently Asked Questions

What is the IUPAC name of bis(3-butylheptyl) hexanedioate?
The IUPAC name of bis(3-butylheptyl) hexanedioate (CID 170341681) is bis(3-butylheptyl) hexanedioate.
What is the SMILES notation for bis(3-butylheptyl) hexanedioate?
The canonical SMILES for bis(3-butylheptyl) hexanedioate is CCCCC(CCCC)CCOC(=O)CCCCC(=O)OCCC(CCCC)CCCC.
What is the InChIKey of bis(3-butylheptyl) hexanedioate?
The InChIKey is QUTXXZZCSVBZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-5-9-15-25(16-10-6-2)21-23-31-27(29)19-13-14-20-28(30)32-24-22-26(17-11-7-3)18-12-8-4/h25-26H,5-24H2,1-4H3.
What are the key properties of bis(3-butylheptyl) hexanedioate?
bis(3-butylheptyl) hexanedioate has a molecular weight of 454.74 g/mol, XLogP of 8.41, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-butylheptyl) hexanedioate is sourced from PubChem (CID 170341681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).