7-O-hexadecyl 1-O-octyl heptanedioate

C31H60O4 — CID 91718441

IUPAC7-O-hexadecyl 1-O-octyl heptanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C31H60O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-35-31(33)27-23-21-22-26-30(32)34-28-24-19-10-8-6-4-2/h3-29H2,1-2H3
InChIKeyKGGSQFDWMTZDDT-UHFFFAOYSA-N
MW496.82 g/mol
LogP9.87
Rot. Bonds28

About 7-O-hexadecyl 1-O-octyl heptanedioate

7-O-hexadecyl 1-O-octyl heptanedioate (PubChem CID 91718441) has the molecular formula C31H60O4 and a molecular weight of 496.82 g/mol. Its IUPAC name is 7-O-hexadecyl 1-O-octyl heptanedioate.

Molecular Properties

Compound Name7-O-hexadecyl 1-O-octyl heptanedioate
PubChem CID91718441
Molecular FormulaC31H60O4
Molecular Weight496.82 g/mol
Exact Mass496.45
IUPAC Name7-O-hexadecyl 1-O-octyl heptanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C31H60O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-35-31(33)27-23-21-22-26-30(32)34-28-24-19-10-8-6-4-2/h3-29H2,1-2H3
InChIKeyKGGSQFDWMTZDDT-UHFFFAOYSA-N
XLogP9.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 59.87
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

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of 7-O-hexadecyl 1-O-octyl heptanedioate?
The IUPAC name of 7-O-hexadecyl 1-O-octyl heptanedioate (CID 91718441) is 7-O-hexadecyl 1-O-octyl heptanedioate.
What is the SMILES notation for 7-O-hexadecyl 1-O-octyl heptanedioate?
The canonical SMILES for 7-O-hexadecyl 1-O-octyl heptanedioate is CCCCCCCCCCCCCCCCOC(=O)CCCCCC(=O)OCCCCCCCC.
What is the InChIKey of 7-O-hexadecyl 1-O-octyl heptanedioate?
The InChIKey is KGGSQFDWMTZDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-35-31(33)27-23-21-22-26-30(32)34-28-24-19-10-8-6-4-2/h3-29H2,1-2H3.
What are the key properties of 7-O-hexadecyl 1-O-octyl heptanedioate?
7-O-hexadecyl 1-O-octyl heptanedioate has a molecular weight of 496.82 g/mol, XLogP of 9.87, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-hexadecyl 1-O-octyl heptanedioate is sourced from PubChem (CID 91718441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).