8-O-tert-butyl 1-O-decan-4-yl octanedioate

C22H42O4 — CID 170657128

IUPAC8-O-tert-butyl 1-O-decan-4-yl octanedioate
SMILESCCCCCCC(CCC)OC(=O)CCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C22H42O4/c1-6-8-9-12-16-19(15-7-2)25-20(23)17-13-10-11-14-18-21(24)26-22(3,4)5/h19H,6-18H2,1-5H3
InChIKeyTXZGNGCUJKJRTO-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.35
Rot. Bonds15

About 8-O-tert-butyl 1-O-decan-4-yl octanedioate

8-O-tert-butyl 1-O-decan-4-yl octanedioate (PubChem CID 170657128) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 8-O-tert-butyl 1-O-decan-4-yl octanedioate.

Molecular Properties

Compound Name8-O-tert-butyl 1-O-decan-4-yl octanedioate
PubChem CID170657128
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name8-O-tert-butyl 1-O-decan-4-yl octanedioate
SMILESCCCCCCC(CCC)OC(=O)CCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C22H42O4/c1-6-8-9-12-16-19(15-7-2)25-20(23)17-13-10-11-14-18-21(24)26-22(3,4)5/h19H,6-18H2,1-5H3
InChIKeyTXZGNGCUJKJRTO-UHFFFAOYSA-N
XLogP6.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.35
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

octan-4-yl octadecanoate
CID 57168711
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
dioctan-4-yl decanedioate
CID 89406892
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
tert-butyl decanoate;hydrochloride
CID 172828660
21-tetracosanoyloxytetracosanoic acid
CID 133051713
14-tetradecanoyloxyheptadecanoic acid
CID 133048406

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 1-O-decan-4-yl octanedioate?
The IUPAC name of 8-O-tert-butyl 1-O-decan-4-yl octanedioate (CID 170657128) is 8-O-tert-butyl 1-O-decan-4-yl octanedioate.
What is the SMILES notation for 8-O-tert-butyl 1-O-decan-4-yl octanedioate?
The canonical SMILES for 8-O-tert-butyl 1-O-decan-4-yl octanedioate is CCCCCCC(CCC)OC(=O)CCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 1-O-decan-4-yl octanedioate?
The InChIKey is TXZGNGCUJKJRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-6-8-9-12-16-19(15-7-2)25-20(23)17-13-10-11-14-18-21(24)26-22(3,4)5/h19H,6-18H2,1-5H3.
What are the key properties of 8-O-tert-butyl 1-O-decan-4-yl octanedioate?
8-O-tert-butyl 1-O-decan-4-yl octanedioate has a molecular weight of 370.57 g/mol, XLogP of 6.35, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 1-O-decan-4-yl octanedioate is sourced from PubChem (CID 170657128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).