tert-butyl 18-chlorooctadecanoate

C22H43ClO2 — CID 155896070

IUPACtert-butyl 18-chlorooctadecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCl
InChIInChI=1S/C22H43ClO2/c1-22(2,3)25-21(24)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-23/h4-20H2,1-3H3
InChIKeyBTYUTRAEMJPFQU-UHFFFAOYSA-N
MW375.04 g/mol
LogP7.81
Rot. Bonds17

About tert-butyl 18-chlorooctadecanoate

tert-butyl 18-chlorooctadecanoate (PubChem CID 155896070) has the molecular formula C22H43ClO2 and a molecular weight of 375.04 g/mol. Its IUPAC name is tert-butyl 18-chlorooctadecanoate.

Molecular Properties

Compound Nametert-butyl 18-chlorooctadecanoate
PubChem CID155896070
Molecular FormulaC22H43ClO2
Molecular Weight375.04 g/mol
Exact Mass374.30
IUPAC Nametert-butyl 18-chlorooctadecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCl
InChIInChI=1S/C22H43ClO2/c1-22(2,3)25-21(24)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-23/h4-20H2,1-3H3
InChIKeyBTYUTRAEMJPFQU-UHFFFAOYSA-N
XLogP7.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.04
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate
CID 129086852
tert-butyl 14-(2-chloroethylamino)tetradecanoate
CID 178028666
ditert-butyl pentanedioate
CID 3016405
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722
tert-butyl (4R)-13-chloro-4-(hydroxymethyl)-4-methyltridecanoate
CID 134862279
tert-butyl decanoate;hydrobromide
CID 172791977
tert-butyl decanoate;hydrochloride
CID 172828660
8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
CID 22106907
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654

Frequently Asked Questions

What is the IUPAC name of tert-butyl 18-chlorooctadecanoate?
The IUPAC name of tert-butyl 18-chlorooctadecanoate (CID 155896070) is tert-butyl 18-chlorooctadecanoate.
What is the SMILES notation for tert-butyl 18-chlorooctadecanoate?
The canonical SMILES for tert-butyl 18-chlorooctadecanoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCl.
What is the InChIKey of tert-butyl 18-chlorooctadecanoate?
The InChIKey is BTYUTRAEMJPFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43ClO2/c1-22(2,3)25-21(24)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-23/h4-20H2,1-3H3.
What are the key properties of tert-butyl 18-chlorooctadecanoate?
tert-butyl 18-chlorooctadecanoate has a molecular weight of 375.04 g/mol, XLogP of 7.81, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 18-chlorooctadecanoate is sourced from PubChem (CID 155896070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).