methyl 3-(3,4-dipentylphenyl)propanoate

C20H32O2 — CID 169030178

IUPACmethyl 3-(3,4-dipentylphenyl)propanoate
SMILESCCCCCc1ccc(CCC(=O)OC)cc1CCCCC
InChIInChI=1S/C20H32O2/c1-4-6-8-10-18-14-12-17(13-15-20(21)22-3)16-19(18)11-9-7-5-2/h12,14,16H,4-11,13,15H2,1-3H3
InChIKeyLGMIETMEVGWHDV-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.26
Rot. Bonds11

About methyl 3-(3,4-dipentylphenyl)propanoate

methyl 3-(3,4-dipentylphenyl)propanoate (PubChem CID 169030178) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is methyl 3-(3,4-dipentylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dipentylphenyl)propanoate
PubChem CID169030178
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Namemethyl 3-(3,4-dipentylphenyl)propanoate
SMILESCCCCCc1ccc(CCC(=O)OC)cc1CCCCC
InChIInChI=1S/C20H32O2/c1-4-6-8-10-18-14-12-17(13-15-20(21)22-3)16-19(18)11-9-7-5-2/h12,14,16H,4-11,13,15H2,1-3H3
InChIKeyLGMIETMEVGWHDV-UHFFFAOYSA-N
XLogP5.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 3-(3,4-dipentylphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[3,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 135022691
methyl 2-(2-benzyl-5-pentylphenyl)acetate
CID 121334690
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
4-(3,4-dihexylphenyl)butan-1-ol
CID 169030175
methyl 3-[4-(butylamino)phenyl]propanoate
CID 71061016
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
CID 143869085
methyl 2-(2-butylphenyl)acetate
CID 141125258
methyl 3-[4-[(4-propylphenyl)methyl]phenyl]propanoate
CID 159099314
2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate
CID 22133493
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005
methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate
CID 135375289

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dipentylphenyl)propanoate?
The IUPAC name of methyl 3-(3,4-dipentylphenyl)propanoate (CID 169030178) is methyl 3-(3,4-dipentylphenyl)propanoate.
What is the SMILES notation for methyl 3-(3,4-dipentylphenyl)propanoate?
The canonical SMILES for methyl 3-(3,4-dipentylphenyl)propanoate is CCCCCc1ccc(CCC(=O)OC)cc1CCCCC.
What is the InChIKey of methyl 3-(3,4-dipentylphenyl)propanoate?
The InChIKey is LGMIETMEVGWHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-4-6-8-10-18-14-12-17(13-15-20(21)22-3)16-19(18)11-9-7-5-2/h12,14,16H,4-11,13,15H2,1-3H3.
What are the key properties of methyl 3-(3,4-dipentylphenyl)propanoate?
methyl 3-(3,4-dipentylphenyl)propanoate has a molecular weight of 304.47 g/mol, XLogP of 5.26, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dipentylphenyl)propanoate is sourced from PubChem (CID 169030178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).