1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate

C20H38O4 — CID 173342671

IUPAC1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate
SMILESCCCCCOC(=O)CCCCCCC(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C20H38O4/c1-6-7-12-15-23-18(21)14-11-9-8-10-13-17(2)16-19(22)24-20(3,4)5/h17H,6-16H2,1-5H3
InChIKeySIUICFJTBNWQKA-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.43
Rot. Bonds13

About 1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate

1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate (PubChem CID 173342671) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate
PubChem CID173342671
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate
SMILESCCCCCOC(=O)CCCCCCC(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C20H38O4/c1-6-7-12-15-23-18(21)14-11-9-8-10-13-17(2)16-19(22)24-20(3,4)5/h17H,6-16H2,1-5H3
InChIKeySIUICFJTBNWQKA-UHFFFAOYSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.43
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

diheptyl 3-methyldodecanedioate
CID 87115928
tert-butyl 3-methyloctanoate
CID 118562795
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
tricosyl 12-methyltetradecanoate
CID 134812031
hexadecyl 12-methyltetradecanoate
CID 134812024
dioctyl 4-methyloctadecanedioate
CID 87117142
dioctyl 4-methylicosanedioate
CID 87117346
dipentyl 4-methylicosanedioate
CID 87117326
dipentyl 4-methylheptadecanedioate
CID 87117685
butyl 3-methyldodecanoate
CID 88963101
tert-butyl 3,5-dimethyldodecanoate
CID 118536069
bis(6-methylheptyl) 3-methyltridecanedioate
CID 87116761

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate?
The IUPAC name of 1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate (CID 173342671) is 1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate.
What is the SMILES notation for 1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate?
The canonical SMILES for 1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate is CCCCCOC(=O)CCCCCCC(C)CC(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate?
The InChIKey is SIUICFJTBNWQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-6-7-12-15-23-18(21)14-11-9-8-10-13-17(2)16-19(22)24-20(3,4)5/h17H,6-16H2,1-5H3.
What are the key properties of 1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate?
1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate has a molecular weight of 342.52 g/mol, XLogP of 5.43, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate is sourced from PubChem (CID 173342671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).