4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate

C22H42O4 — CID 91701628

IUPAC4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate
SMILESCCCCCCCCCCCOC(=O)CCC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C22H42O4/c1-6-7-8-9-10-11-12-13-14-17-25-20(23)15-16-21(24)26-22(18(2)3)19(4)5/h18-19,22H,6-17H2,1-5H3
InChIKeyWSWPQJKGORYQKU-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.06
Rot. Bonds16

About 4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate

4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate (PubChem CID 91701628) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate.

Molecular Properties

Compound Name4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate
PubChem CID91701628
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate
SMILESCCCCCCCCCCCOC(=O)CCC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C22H42O4/c1-6-7-8-9-10-11-12-13-14-17-25-20(23)15-16-21(24)26-22(18(2)3)19(4)5/h18-19,22H,6-17H2,1-5H3
InChIKeyWSWPQJKGORYQKU-UHFFFAOYSA-N
XLogP6.06
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 ≤ 56.06
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-(2,4-dimethylpentan-3-yl) 1-O-tridecyl pentanedioate
CID 91706147
4-O-(3-methylbutan-2-yl) 1-O-nonyl butanedioate
CID 91701849
4-O-(3-methylbutan-2-yl) 1-O-pentyl butanedioate
CID 91701863
2,4-dimethylpentan-3-yl decanoate
CID 58052157
4-O-(2-methylpentan-3-yl) 1-O-tetradecyl butanedioate
CID 91710579
1-O-icosyl 4-O-(2-methylpentan-3-yl) butanedioate
CID 91710584
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-dodecyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91728786
1-O-dodecyl 4-O-hexan-2-yl butanedioate
CID 91702276
1-O-heptyl 10-O-(3-methylbutan-2-yl) decanedioate
CID 91729437

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate?
The IUPAC name of 4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate (CID 91701628) is 4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate.
What is the SMILES notation for 4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate?
The canonical SMILES for 4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate is CCCCCCCCCCCOC(=O)CCC(=O)OC(C(C)C)C(C)C.
What is the InChIKey of 4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate?
The InChIKey is WSWPQJKGORYQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-6-7-8-9-10-11-12-13-14-17-25-20(23)15-16-21(24)26-22(18(2)3)19(4)5/h18-19,22H,6-17H2,1-5H3.
What are the key properties of 4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate?
4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate has a molecular weight of 370.57 g/mol, XLogP of 6.06, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,4-dimethylpentan-3-yl) 1-O-undecyl butanedioate is sourced from PubChem (CID 91701628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).