5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate

C23H44O4 — CID 91706886

IUPAC5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)OC(C)C(C)(C)C
InChIInChI=1S/C23H44O4/c1-6-7-8-9-10-11-12-13-14-15-19-26-21(24)17-16-18-22(25)27-20(2)23(3,4)5/h20H,6-19H2,1-5H3
InChIKeyPGZPKCXIWRERFX-UHFFFAOYSA-N
MW384.60 g/mol
LogP6.60
Rot. Bonds16

About 5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate

5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate (PubChem CID 91706886) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is 5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate.

Molecular Properties

Compound Name5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate
PubChem CID91706886
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)OC(C)C(C)(C)C
InChIInChI=1S/C23H44O4/c1-6-7-8-9-10-11-12-13-14-15-19-26-21(24)17-16-18-22(25)27-20(2)23(3,4)5/h20H,6-19H2,1-5H3
InChIKeyPGZPKCXIWRERFX-UHFFFAOYSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.60
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-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708282
5-O-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate
CID 91706147
1-O-heptadecyl 5-O-propan-2-yl pentanedioate
CID 91705493
5-O-(4,4-dimethylpentan-2-yl) 1-O-nonyl pentanedioate
CID 91706161
5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate
CID 91718042
4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate
CID 91702542
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
bis(3,3-dimethylbutan-2-yl) pentanedioate
CID 87993219
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
1-O-dodecyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91728786

Frequently Asked Questions

What is the IUPAC name of 5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate?
The IUPAC name of 5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate (CID 91706886) is 5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate.
What is the SMILES notation for 5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate?
The canonical SMILES for 5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate is CCCCCCCCCCCCOC(=O)CCCC(=O)OC(C)C(C)(C)C.
What is the InChIKey of 5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate?
The InChIKey is PGZPKCXIWRERFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4/c1-6-7-8-9-10-11-12-13-14-15-19-26-21(24)17-16-18-22(25)27-20(2)23(3,4)5/h20H,6-19H2,1-5H3.
What are the key properties of 5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate?
5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate has a molecular weight of 384.60 g/mol, XLogP of 6.60, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate is sourced from PubChem (CID 91706886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).