1-O-butyl 6-O-decyl hexanedioate

C20H38O4 — CID 3018277

IUPAC1-O-butyl 6-O-decyl hexanedioate
SMILESCCCCCCCCCCOC(=O)CCCCC(=O)OCCCC
InChIInChI=1S/C20H38O4/c1-3-5-7-8-9-10-11-14-18-24-20(22)16-13-12-15-19(21)23-17-6-4-2/h3-18H2,1-2H3
InChIKeyCQFSFICNQMMTDC-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.57
Rot. Bonds17

About 1-O-butyl 6-O-decyl hexanedioate

1-O-butyl 6-O-decyl hexanedioate (PubChem CID 3018277) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 1-O-butyl 6-O-decyl hexanedioate.

Molecular Properties

Compound Name1-O-butyl 6-O-decyl hexanedioate
PubChem CID3018277
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name1-O-butyl 6-O-decyl hexanedioate
SMILESCCCCCCCCCCOC(=O)CCCCC(=O)OCCCC
InChIInChI=1S/C20H38O4/c1-3-5-7-8-9-10-11-14-18-24-20(22)16-13-12-15-19(21)23-17-6-4-2/h3-18H2,1-2H3
InChIKeyCQFSFICNQMMTDC-UHFFFAOYSA-N
XLogP5.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.57
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

1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
butyl dodecanoate;stannane
CID 173127459
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407
dioctyl tridecanedioate
CID 54130033
18-pentadecanoyloxyoctadecyl pentadecanoate
CID 170848245
dihexyl octanedioate
CID 524365
6-O-hexadecyl 1-O-octyl hexanedioate
CID 19751184
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 6-O-decyl hexanedioate?
The IUPAC name of 1-O-butyl 6-O-decyl hexanedioate (CID 3018277) is 1-O-butyl 6-O-decyl hexanedioate.
What is the SMILES notation for 1-O-butyl 6-O-decyl hexanedioate?
The canonical SMILES for 1-O-butyl 6-O-decyl hexanedioate is CCCCCCCCCCOC(=O)CCCCC(=O)OCCCC.
What is the InChIKey of 1-O-butyl 6-O-decyl hexanedioate?
The InChIKey is CQFSFICNQMMTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-3-5-7-8-9-10-11-14-18-24-20(22)16-13-12-15-19(21)23-17-6-4-2/h3-18H2,1-2H3.
What are the key properties of 1-O-butyl 6-O-decyl hexanedioate?
1-O-butyl 6-O-decyl hexanedioate has a molecular weight of 342.52 g/mol, XLogP of 5.57, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 6-O-decyl hexanedioate is sourced from PubChem (CID 3018277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).