methyl 2-(4-pentoxyphenyl)propanoate

C15H22O3 — CID 69403046

IUPACmethyl 2-(4-pentoxyphenyl)propanoate
SMILESCCCCCOc1ccc(C(C)C(=O)OC)cc1
InChIInChI=1S/C15H22O3/c1-4-5-6-11-18-14-9-7-13(8-10-14)12(2)15(16)17-3/h7-10,12H,4-6,11H2,1-3H3
InChIKeyYDOSFCAANVLXPB-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.53
Rot. Bonds7

About methyl 2-(4-pentoxyphenyl)propanoate

methyl 2-(4-pentoxyphenyl)propanoate (PubChem CID 69403046) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 2-(4-pentoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-pentoxyphenyl)propanoate
PubChem CID69403046
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl 2-(4-pentoxyphenyl)propanoate
SMILESCCCCCOc1ccc(C(C)C(=O)OC)cc1
InChIInChI=1S/C15H22O3/c1-4-5-6-11-18-14-9-7-13(8-10-14)12(2)15(16)17-3/h7-10,12H,4-6,11H2,1-3H3
InChIKeyYDOSFCAANVLXPB-UHFFFAOYSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.53
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

methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
methyl 2-[4-(2-methylpropoxy)phenyl]propanoate
CID 135079153
methyl 2-[4-(2-hydroxypropoxy)phenyl]propanoate
CID 139911211
methyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate
CID 43723511
(1R)-1-(4-pentoxyphenyl)ethanol
CID 25324369
1-(4-dodecoxyphenyl)ethyl carbamate
CID 67909765
1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-methoxypropanoate
CID 22162520
ethyl 2-(4-ethoxyphenyl)propanoate
CID 105479148
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040
3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate
CID 23044609
pentyl 2-(4-methylphenyl)propanoate
CID 155662339

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-pentoxyphenyl)propanoate?
The IUPAC name of methyl 2-(4-pentoxyphenyl)propanoate (CID 69403046) is methyl 2-(4-pentoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-(4-pentoxyphenyl)propanoate?
The canonical SMILES for methyl 2-(4-pentoxyphenyl)propanoate is CCCCCOc1ccc(C(C)C(=O)OC)cc1.
What is the InChIKey of methyl 2-(4-pentoxyphenyl)propanoate?
The InChIKey is YDOSFCAANVLXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-5-6-11-18-14-9-7-13(8-10-14)12(2)15(16)17-3/h7-10,12H,4-6,11H2,1-3H3.
What are the key properties of methyl 2-(4-pentoxyphenyl)propanoate?
methyl 2-(4-pentoxyphenyl)propanoate has a molecular weight of 250.34 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-pentoxyphenyl)propanoate is sourced from PubChem (CID 69403046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).