1-O-heptyl 10-O-hexadecyl decanedioate

C33H64O4 — CID 91729407

IUPAC1-O-heptyl 10-O-hexadecyl decanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCC
InChIInChI=1S/C33H64O4/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-31-37-33(35)29-25-21-18-17-20-24-28-32(34)36-30-26-22-8-6-4-2/h3-31H2,1-2H3
InChIKeyXCODJHVTLOJEIE-UHFFFAOYSA-N
MW524.87 g/mol
LogP10.65
Rot. Bonds30

About 1-O-heptyl 10-O-hexadecyl decanedioate

1-O-heptyl 10-O-hexadecyl decanedioate (PubChem CID 91729407) has the molecular formula C33H64O4 and a molecular weight of 524.87 g/mol. Its IUPAC name is 1-O-heptyl 10-O-hexadecyl decanedioate.

Molecular Properties

Compound Name1-O-heptyl 10-O-hexadecyl decanedioate
PubChem CID91729407
Molecular FormulaC33H64O4
Molecular Weight524.87 g/mol
Exact Mass524.48
IUPAC Name1-O-heptyl 10-O-hexadecyl decanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCC
InChIInChI=1S/C33H64O4/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-31-37-33(35)29-25-21-18-17-20-24-28-32(34)36-30-26-22-8-6-4-2/h3-31H2,1-2H3
InChIKeyXCODJHVTLOJEIE-UHFFFAOYSA-N
XLogP10.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 510.65
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 1-O-heptyl 10-O-hexadecyl decanedioate?
The IUPAC name of 1-O-heptyl 10-O-hexadecyl decanedioate (CID 91729407) is 1-O-heptyl 10-O-hexadecyl decanedioate.
What is the SMILES notation for 1-O-heptyl 10-O-hexadecyl decanedioate?
The canonical SMILES for 1-O-heptyl 10-O-hexadecyl decanedioate is CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCC.
What is the InChIKey of 1-O-heptyl 10-O-hexadecyl decanedioate?
The InChIKey is XCODJHVTLOJEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O4/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-31-37-33(35)29-25-21-18-17-20-24-28-32(34)36-30-26-22-8-6-4-2/h3-31H2,1-2H3.
What are the key properties of 1-O-heptyl 10-O-hexadecyl decanedioate?
1-O-heptyl 10-O-hexadecyl decanedioate has a molecular weight of 524.87 g/mol, XLogP of 10.65, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 10-O-hexadecyl decanedioate is sourced from PubChem (CID 91729407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).