undecyl 4-(4-chloro-2-methylphenoxy)butanoate

C22H35ClO3 — CID 91699079

IUPACundecyl 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCCCCCCCCCCCOC(=O)CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C22H35ClO3/c1-3-4-5-6-7-8-9-10-11-16-26-22(24)13-12-17-25-21-15-14-20(23)18-19(21)2/h14-15,18H,3-13,16-17H2,1-2H3
InChIKeyZKACEPCRHZMOBP-UHFFFAOYSA-N
MW382.97 g/mol
LogP6.88
Rot. Bonds15

About undecyl 4-(4-chloro-2-methylphenoxy)butanoate

undecyl 4-(4-chloro-2-methylphenoxy)butanoate (PubChem CID 91699079) has the molecular formula C22H35ClO3 and a molecular weight of 382.97 g/mol. Its IUPAC name is undecyl 4-(4-chloro-2-methylphenoxy)butanoate.

Molecular Properties

Compound Nameundecyl 4-(4-chloro-2-methylphenoxy)butanoate
PubChem CID91699079
Molecular FormulaC22H35ClO3
Molecular Weight382.97 g/mol
Exact Mass382.23
IUPAC Nameundecyl 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCCCCCCCCCCCOC(=O)CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C22H35ClO3/c1-3-4-5-6-7-8-9-10-11-16-26-22(24)13-12-17-25-21-15-14-20(23)18-19(21)2/h14-15,18H,3-13,16-17H2,1-2H3
InChIKeyZKACEPCRHZMOBP-UHFFFAOYSA-N
XLogP6.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.97
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze undecyl 4-(4-chloro-2-methylphenoxy)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate
CID 91728971
tridecyl 2-(4-chloro-2-methylphenoxy)acetate
CID 91744367
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate
CID 91708642
2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 169177778
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
hexadecyl 2-(2,4-dichlorophenoxy)acetate
CID 154124758
dodecyl 2-(2,4-dichlorophenoxy)acetate
CID 6454472
[2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 2517583
ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
CID 4077817
7-(4-chloro-2-methylphenoxy)-N-hydroxyheptanamide
CID 39387148

Frequently Asked Questions

What is the IUPAC name of undecyl 4-(4-chloro-2-methylphenoxy)butanoate?
The IUPAC name of undecyl 4-(4-chloro-2-methylphenoxy)butanoate (CID 91699079) is undecyl 4-(4-chloro-2-methylphenoxy)butanoate.
What is the SMILES notation for undecyl 4-(4-chloro-2-methylphenoxy)butanoate?
The canonical SMILES for undecyl 4-(4-chloro-2-methylphenoxy)butanoate is CCCCCCCCCCCOC(=O)CCCOc1ccc(Cl)cc1C.
What is the InChIKey of undecyl 4-(4-chloro-2-methylphenoxy)butanoate?
The InChIKey is ZKACEPCRHZMOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClO3/c1-3-4-5-6-7-8-9-10-11-16-26-22(24)13-12-17-25-21-15-14-20(23)18-19(21)2/h14-15,18H,3-13,16-17H2,1-2H3.
What are the key properties of undecyl 4-(4-chloro-2-methylphenoxy)butanoate?
undecyl 4-(4-chloro-2-methylphenoxy)butanoate has a molecular weight of 382.97 g/mol, XLogP of 6.88, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 4-(4-chloro-2-methylphenoxy)butanoate is sourced from PubChem (CID 91699079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).