tert-butyl 16-hydroxyhexadecanoate

C20H40O3 — CID 118542708

IUPACtert-butyl 16-hydroxyhexadecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCO
InChIInChI=1S/C20H40O3/c1-20(2,3)23-19(22)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21/h21H,4-18H2,1-3H3
InChIKeySXTZCXQELMXUKC-UHFFFAOYSA-N
MW328.54 g/mol
LogP5.78
Rot. Bonds15

About tert-butyl 16-hydroxyhexadecanoate

tert-butyl 16-hydroxyhexadecanoate (PubChem CID 118542708) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is tert-butyl 16-hydroxyhexadecanoate.

Molecular Properties

Compound Nametert-butyl 16-hydroxyhexadecanoate
PubChem CID118542708
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Nametert-butyl 16-hydroxyhexadecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCO
InChIInChI=1S/C20H40O3/c1-20(2,3)23-19(22)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21/h21H,4-18H2,1-3H3
InChIKeySXTZCXQELMXUKC-UHFFFAOYSA-N
XLogP5.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(5-hydroxypentylamino)butanoate
CID 176899460
ditert-butyl pentanedioate
CID 3016405
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl octacosanoate
CID 174872722
8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
CID 22106907
tert-butyl decanoate;hydrochloride
CID 172828660
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl 18-chlorooctadecanoate
CID 155896070
tert-butyl 8-fluorooctanoate
CID 155896225

Frequently Asked Questions

What is the IUPAC name of tert-butyl 16-hydroxyhexadecanoate?
The IUPAC name of tert-butyl 16-hydroxyhexadecanoate (CID 118542708) is tert-butyl 16-hydroxyhexadecanoate.
What is the SMILES notation for tert-butyl 16-hydroxyhexadecanoate?
The canonical SMILES for tert-butyl 16-hydroxyhexadecanoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCO.
What is the InChIKey of tert-butyl 16-hydroxyhexadecanoate?
The InChIKey is SXTZCXQELMXUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-20(2,3)23-19(22)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21/h21H,4-18H2,1-3H3.
What are the key properties of tert-butyl 16-hydroxyhexadecanoate?
tert-butyl 16-hydroxyhexadecanoate has a molecular weight of 328.54 g/mol, XLogP of 5.78, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 16-hydroxyhexadecanoate is sourced from PubChem (CID 118542708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).