(4-chloro-5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate

C14H19ClO2 — CID 836594

IUPAC(4-chloro-5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate
SMILESCc1cc(OC(=O)C(C)C)c(C(C)C)cc1Cl
InChIInChI=1S/C14H19ClO2/c1-8(2)11-7-12(15)10(5)6-13(11)17-14(16)9(3)4/h6-9H,1-5H3
InChIKeyAQYCESBGMXWVSK-UHFFFAOYSA-N
MW254.76 g/mol
LogP4.33
Rot. Bonds3

About (4-chloro-5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate

(4-chloro-5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate (PubChem CID 836594) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is (4-chloro-5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate.

Molecular Properties

Compound Name(4-chloro-5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate
PubChem CID836594
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name(4-chloro-5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate
SMILESCc1cc(OC(=O)C(C)C)c(C(C)C)cc1Cl
InChIInChI=1S/C14H19ClO2/c1-8(2)11-7-12(15)10(5)6-13(11)17-14(16)9(3)4/h6-9H,1-5H3
InChIKeyAQYCESBGMXWVSK-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate?
The IUPAC name of (4-chloro-5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate (CID 836594) is (4-chloro-5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate.
What is the SMILES notation for (4-chloro-5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate?
The canonical SMILES for (4-chloro-5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate is Cc1cc(OC(=O)C(C)C)c(C(C)C)cc1Cl.
What is the InChIKey of (4-chloro-5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate?
The InChIKey is AQYCESBGMXWVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-8(2)11-7-12(15)10(5)6-13(11)17-14(16)9(3)4/h6-9H,1-5H3.
What are the key properties of (4-chloro-5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate?
(4-chloro-5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate has a molecular weight of 254.76 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate is sourced from PubChem (CID 836594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).