pentyl 2-(4-methylphenyl)propanoate

C15H22O2 — CID 155662339

IUPACpentyl 2-(4-methylphenyl)propanoate
SMILESCCCCCOC(=O)C(C)c1ccc(C)cc1
InChIInChI=1S/C15H22O2/c1-4-5-6-11-17-15(16)13(3)14-9-7-12(2)8-10-14/h7-10,13H,4-6,11H2,1-3H3
InChIKeyDSNDHARCJZYWRK-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.83
Rot. Bonds6

About pentyl 2-(4-methylphenyl)propanoate

pentyl 2-(4-methylphenyl)propanoate (PubChem CID 155662339) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is pentyl 2-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namepentyl 2-(4-methylphenyl)propanoate
PubChem CID155662339
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Namepentyl 2-(4-methylphenyl)propanoate
SMILESCCCCCOC(=O)C(C)c1ccc(C)cc1
InChIInChI=1S/C15H22O2/c1-4-5-6-11-17-15(16)13(3)14-9-7-12(2)8-10-14/h7-10,13H,4-6,11H2,1-3H3
InChIKeyDSNDHARCJZYWRK-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentyl (2S)-2-phenylpropanoate
CID 70845237
heptyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 59089567
octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 15274994
butyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 21412548
pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 141414093
octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
CID 177386829
methyl 2-(4-pentoxyphenyl)propanoate
CID 69403046
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 88541512
triacontyl 4-methylbenzoate
CID 151561667
ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate
CID 54086655
propyl (2R)-2-phenylpropanoate
CID 14926551

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(4-methylphenyl)propanoate?
The IUPAC name of pentyl 2-(4-methylphenyl)propanoate (CID 155662339) is pentyl 2-(4-methylphenyl)propanoate.
What is the SMILES notation for pentyl 2-(4-methylphenyl)propanoate?
The canonical SMILES for pentyl 2-(4-methylphenyl)propanoate is CCCCCOC(=O)C(C)c1ccc(C)cc1.
What is the InChIKey of pentyl 2-(4-methylphenyl)propanoate?
The InChIKey is DSNDHARCJZYWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-5-6-11-17-15(16)13(3)14-9-7-12(2)8-10-14/h7-10,13H,4-6,11H2,1-3H3.
What are the key properties of pentyl 2-(4-methylphenyl)propanoate?
pentyl 2-(4-methylphenyl)propanoate has a molecular weight of 234.34 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(4-methylphenyl)propanoate is sourced from PubChem (CID 155662339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).