10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate

C22H42O4 — CID 91728782

IUPAC10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)OCC(C)(C)C
InChIInChI=1S/C22H42O4/c1-5-6-7-12-15-18-25-20(23)16-13-10-8-9-11-14-17-21(24)26-19-22(2,3)4/h5-19H2,1-4H3
InChIKeyDQKAYUGBQBLMAS-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.21
Rot. Bonds16

About 10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate

10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate (PubChem CID 91728782) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate.

Molecular Properties

Compound Name10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate
PubChem CID91728782
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)OCC(C)(C)C
InChIInChI=1S/C22H42O4/c1-5-6-7-12-15-18-25-20(23)16-13-10-8-9-11-14-17-21(24)26-19-22(2,3)4/h5-19H2,1-4H3
InChIKeyDQKAYUGBQBLMAS-UHFFFAOYSA-N
XLogP6.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.21
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

5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate
CID 91706597
2,2-dimethylpropyl tetradecanoate
CID 14402139
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

Frequently Asked Questions

What is the IUPAC name of 10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate?
The IUPAC name of 10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate (CID 91728782) is 10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate.
What is the SMILES notation for 10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate?
The canonical SMILES for 10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate is CCCCCCCOC(=O)CCCCCCCCC(=O)OCC(C)(C)C.
What is the InChIKey of 10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate?
The InChIKey is DQKAYUGBQBLMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-5-6-7-12-15-18-25-20(23)16-13-10-8-9-11-14-17-21(24)26-19-22(2,3)4/h5-19H2,1-4H3.
What are the key properties of 10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate?
10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate has a molecular weight of 370.57 g/mol, XLogP of 6.21, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate is sourced from PubChem (CID 91728782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).