(4-tert-butylphenyl) 4-chlorobutanoate

C14H19ClO2 — CID 54792710

IUPAC(4-tert-butylphenyl) 4-chlorobutanoate
SMILESCC(C)(C)c1ccc(OC(=O)CCCCl)cc1
InChIInChI=1S/C14H19ClO2/c1-14(2,3)11-6-8-12(9-7-11)17-13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3
InChIKeyQRQVSHVOAVWVSJ-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.91
Rot. Bonds4

About (4-tert-butylphenyl) 4-chlorobutanoate

(4-tert-butylphenyl) 4-chlorobutanoate (PubChem CID 54792710) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is (4-tert-butylphenyl) 4-chlorobutanoate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 4-chlorobutanoate
PubChem CID54792710
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name(4-tert-butylphenyl) 4-chlorobutanoate
SMILESCC(C)(C)c1ccc(OC(=O)CCCCl)cc1
InChIInChI=1S/C14H19ClO2/c1-14(2,3)11-6-8-12(9-7-11)17-13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3
InChIKeyQRQVSHVOAVWVSJ-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl) 5-hydroxypentanoate
CID 585273
(4-propan-2-ylphenyl) 4-chlorobutanoate
CID 54792701
bis(4-tert-butylphenyl) propanedioate
CID 56991121
(4-phenylmethoxyphenyl) 4-(4-tert-butylphenoxy)butanoate
CID 19184489
bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate
CID 71386574
6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
CID 91715198
propan-2-yl 4-(4-chlorobutanoyloxy)benzoate
CID 69126293
[3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate
CID 46863601
[4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate
CID 154622048
4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate
CID 91714991
naphthalen-2-yl 4-chlorobutanoate
CID 532367
bis(4-methylphenyl) hexanedioate
CID 521615

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 4-chlorobutanoate?
The IUPAC name of (4-tert-butylphenyl) 4-chlorobutanoate (CID 54792710) is (4-tert-butylphenyl) 4-chlorobutanoate.
What is the SMILES notation for (4-tert-butylphenyl) 4-chlorobutanoate?
The canonical SMILES for (4-tert-butylphenyl) 4-chlorobutanoate is CC(C)(C)c1ccc(OC(=O)CCCCl)cc1.
What is the InChIKey of (4-tert-butylphenyl) 4-chlorobutanoate?
The InChIKey is QRQVSHVOAVWVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-14(2,3)11-6-8-12(9-7-11)17-13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3.
What are the key properties of (4-tert-butylphenyl) 4-chlorobutanoate?
(4-tert-butylphenyl) 4-chlorobutanoate has a molecular weight of 254.76 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 4-chlorobutanoate is sourced from PubChem (CID 54792710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).