methyl 2-(2-benzyl-5-pentylphenyl)acetate

C21H26O2 — CID 121334690

IUPACmethyl 2-(2-benzyl-5-pentylphenyl)acetate
SMILESCCCCCc1ccc(Cc2ccccc2)c(CC(=O)OC)c1
InChIInChI=1S/C21H26O2/c1-3-4-6-9-18-12-13-19(14-17-10-7-5-8-11-17)20(15-18)16-21(22)23-2/h5,7-8,10-13,15H,3-4,6,9,14,16H2,1-2H3
InChIKeyIETGMXATBGXTNS-UHFFFAOYSA-N
MW310.44 g/mol
LogP4.73
Rot. Bonds8

About methyl 2-(2-benzyl-5-pentylphenyl)acetate

methyl 2-(2-benzyl-5-pentylphenyl)acetate (PubChem CID 121334690) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is methyl 2-(2-benzyl-5-pentylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-benzyl-5-pentylphenyl)acetate
PubChem CID121334690
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Namemethyl 2-(2-benzyl-5-pentylphenyl)acetate
SMILESCCCCCc1ccc(Cc2ccccc2)c(CC(=O)OC)c1
InChIInChI=1S/C21H26O2/c1-3-4-6-9-18-12-13-19(14-17-10-7-5-8-11-17)20(15-18)16-21(22)23-2/h5,7-8,10-13,15H,3-4,6,9,14,16H2,1-2H3
InChIKeyIETGMXATBGXTNS-UHFFFAOYSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.73
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

methyl 2-(3,5-dipentyl-2-phenylmethoxyphenyl)acetate
CID 130263523
2-benzyl-5-pentadecylphenol
CID 10938093
1,4-dibenzyl-2-octylbenzene
CID 22921224
methyl 3-(3,4-dipentylphenyl)propanoate
CID 169030178
methyl 2-(4-butylphenyl)acetate
CID 10442975
methyl 2-(2-butylphenyl)acetate
CID 141125258
carbonic acid;pentylbenzene
CID 157127683
methyl 2-(6-butyl-4-methylquinolin-2-yl)acetate
CID 82575128
(2,4-dibutylphenyl)-phenylmethanone
CID 154224122
methyl 2-(3-propylphenyl)acetate
CID 89333992
butylbenzene;carbonic acid
CID 158278492
4-[[4-[4-[4-[(4-aminophenyl)methyl]-3-hexylphenyl]butyl]-2-hexylphenyl]methyl]aniline
CID 22919512

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzyl-5-pentylphenyl)acetate?
The IUPAC name of methyl 2-(2-benzyl-5-pentylphenyl)acetate (CID 121334690) is methyl 2-(2-benzyl-5-pentylphenyl)acetate.
What is the SMILES notation for methyl 2-(2-benzyl-5-pentylphenyl)acetate?
The canonical SMILES for methyl 2-(2-benzyl-5-pentylphenyl)acetate is CCCCCc1ccc(Cc2ccccc2)c(CC(=O)OC)c1.
What is the InChIKey of methyl 2-(2-benzyl-5-pentylphenyl)acetate?
The InChIKey is IETGMXATBGXTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-3-4-6-9-18-12-13-19(14-17-10-7-5-8-11-17)20(15-18)16-21(22)23-2/h5,7-8,10-13,15H,3-4,6,9,14,16H2,1-2H3.
What are the key properties of methyl 2-(2-benzyl-5-pentylphenyl)acetate?
methyl 2-(2-benzyl-5-pentylphenyl)acetate has a molecular weight of 310.44 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-benzyl-5-pentylphenyl)acetate is sourced from PubChem (CID 121334690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).