tridecyl 2-(4-chloro-2-methylphenoxy)acetate

C22H35ClO3 — CID 91744367

IUPACtridecyl 2-(4-chloro-2-methylphenoxy)acetate
SMILESCCCCCCCCCCCCCOC(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C22H35ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-16-25-22(24)18-26-21-15-14-20(23)17-19(21)2/h14-15,17H,3-13,16,18H2,1-2H3
InChIKeyJVECWFMNITZQOK-UHFFFAOYSA-N
MW382.97 g/mol
LogP6.88
Rot. Bonds15

About tridecyl 2-(4-chloro-2-methylphenoxy)acetate

tridecyl 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 91744367) has the molecular formula C22H35ClO3 and a molecular weight of 382.97 g/mol. Its IUPAC name is tridecyl 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Nametridecyl 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID91744367
Molecular FormulaC22H35ClO3
Molecular Weight382.97 g/mol
Exact Mass382.23
IUPAC Nametridecyl 2-(4-chloro-2-methylphenoxy)acetate
SMILESCCCCCCCCCCCCCOC(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C22H35ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-16-25-22(24)18-26-21-15-14-20(23)17-19(21)2/h14-15,17H,3-13,16,18H2,1-2H3
InChIKeyJVECWFMNITZQOK-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'}

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Related Compounds

undecyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 91699079
hexadecyl 2-(2,4-dichlorophenoxy)acetate
CID 154124758
dodecyl 2-(2,4-dichlorophenoxy)acetate
CID 6454472
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate
CID 91728971
nonyl 2-(4-chlorophenoxy)acetate
CID 91742043
N'-[2-(4-chloro-2-methylphenoxy)acetyl]-4-hexoxybenzohydrazide
CID 4930734
heptyl 2-(2,4,5-trichlorophenoxy)acetate
CID 102439223
1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate
CID 91708642
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate
CID 91705917

Frequently Asked Questions

What is the IUPAC name of tridecyl 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of tridecyl 2-(4-chloro-2-methylphenoxy)acetate (CID 91744367) is tridecyl 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for tridecyl 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for tridecyl 2-(4-chloro-2-methylphenoxy)acetate is CCCCCCCCCCCCCOC(=O)COc1ccc(Cl)cc1C.
What is the InChIKey of tridecyl 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is JVECWFMNITZQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-16-25-22(24)18-26-21-15-14-20(23)17-19(21)2/h14-15,17H,3-13,16,18H2,1-2H3.
What are the key properties of tridecyl 2-(4-chloro-2-methylphenoxy)acetate?
tridecyl 2-(4-chloro-2-methylphenoxy)acetate 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 tridecyl 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 91744367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).