[1-(4-chlorophenyl)-2-methylpropan-2-yl] butanoate

C14H19ClO2 — CID 118892554

IUPAC[1-(4-chlorophenyl)-2-methylpropan-2-yl] butanoate
SMILESCCCC(=O)OC(C)(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClO2/c1-4-5-13(16)17-14(2,3)10-11-6-8-12(15)9-7-11/h6-9H,4-5,10H2,1-3H3
InChIKeyBPVWJYWGMRACNS-UHFFFAOYSA-N
MW254.76 g/mol
LogP4.00
Rot. Bonds5

About [1-(4-chlorophenyl)-2-methylpropan-2-yl] butanoate

[1-(4-chlorophenyl)-2-methylpropan-2-yl] butanoate (PubChem CID 118892554) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-methylpropan-2-yl] butanoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-methylpropan-2-yl] butanoate
PubChem CID118892554
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name[1-(4-chlorophenyl)-2-methylpropan-2-yl] butanoate
SMILESCCCC(=O)OC(C)(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClO2/c1-4-5-13(16)17-14(2,3)10-11-6-8-12(15)9-7-11/h6-9H,4-5,10H2,1-3H3
InChIKeyBPVWJYWGMRACNS-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-methyl-1-phenylbutan-2-yl) butanoate
CID 174407346
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate
CID 15433370
(2S)-3-(4-chlorophenyl)-2-hydroxy-2-methylpropanoic acid
CID 130693679
[1-(4-iodophenyl)-2-methylpropan-2-yl] carbamate
CID 151461309
1-[(4-chlorophenyl)methoxy]pentan-2-one
CID 65126623
[(1R)-1-(4-chlorophenyl)ethyl] butanoate
CID 100924469
1-[(4-chlorophenyl)methylsulfanyl]pentan-2-one
CID 114790785
[1-(4-bromophenyl)-2-methylpropan-2-yl] acetate
CID 154708023
1-chloro-4-(2-chloro-2-methylpropyl)benzene
CID 82026569
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
1-chloro-4-[2-(chloromethyl)-2,3-dimethylbutyl]benzene
CID 83151864
(2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid
CID 70178443

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-methylpropan-2-yl] butanoate?
The IUPAC name of [1-(4-chlorophenyl)-2-methylpropan-2-yl] butanoate (CID 118892554) is [1-(4-chlorophenyl)-2-methylpropan-2-yl] butanoate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-methylpropan-2-yl] butanoate?
The canonical SMILES for [1-(4-chlorophenyl)-2-methylpropan-2-yl] butanoate is CCCC(=O)OC(C)(C)Cc1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-2-methylpropan-2-yl] butanoate?
The InChIKey is BPVWJYWGMRACNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-4-5-13(16)17-14(2,3)10-11-6-8-12(15)9-7-11/h6-9H,4-5,10H2,1-3H3.
What are the key properties of [1-(4-chlorophenyl)-2-methylpropan-2-yl] butanoate?
[1-(4-chlorophenyl)-2-methylpropan-2-yl] butanoate has a molecular weight of 254.76 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-methylpropan-2-yl] butanoate is sourced from PubChem (CID 118892554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).