pentan-3-yl 2-(2-ethoxyphenyl)benzoate

C20H24O3 — CID 118040088

IUPACpentan-3-yl 2-(2-ethoxyphenyl)benzoate
SMILESCCOc1ccccc1-c1ccccc1C(=O)OC(CC)CC
InChIInChI=1S/C20H24O3/c1-4-15(5-2)23-20(21)18-13-8-7-11-16(18)17-12-9-10-14-19(17)22-6-3/h7-15H,4-6H2,1-3H3
InChIKeyCTVLNSMPNIDGGG-UHFFFAOYSA-N
MW312.41 g/mol
LogP5.10
Rot. Bonds7

About pentan-3-yl 2-(2-ethoxyphenyl)benzoate

pentan-3-yl 2-(2-ethoxyphenyl)benzoate (PubChem CID 118040088) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is pentan-3-yl 2-(2-ethoxyphenyl)benzoate.

Molecular Properties

Compound Namepentan-3-yl 2-(2-ethoxyphenyl)benzoate
PubChem CID118040088
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Namepentan-3-yl 2-(2-ethoxyphenyl)benzoate
SMILESCCOc1ccccc1-c1ccccc1C(=O)OC(CC)CC
InChIInChI=1S/C20H24O3/c1-4-15(5-2)23-20(21)18-13-8-7-11-16(18)17-12-9-10-14-19(17)22-6-3/h7-15H,4-6H2,1-3H3
InChIKeyCTVLNSMPNIDGGG-UHFFFAOYSA-N
XLogP5.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.41
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxybenzenecarboperoxoic acid
CID 22314606
[(2R)-1-amino-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606844
1-(2-ethoxyphenyl)-2-methylpropan-1-one
CID 62800406
(2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate
CID 53244290
[(2R)-1-cyanobutan-2-yl] 2-methoxybenzoate
CID 99790575
2-amino-1-(2-ethoxyphenyl)butan-1-one
CID 116583912
hexan-3-yl 2-(2,4-dimethylphenyl)benzoate
CID 118040490
2-propoxyethyl 2-ethoxybenzenecarboperoxoate
CID 173266414
2-(2-ethoxyphenyl)-5-fluorobenzoic acid
CID 55120835
methyl 5-amino-2-(2-ethoxyphenyl)benzoate
CID 168665379
bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate
CID 6424146
1-(2-ethoxyphenyl)-3-ethyl-2-hydroxypentan-1-one
CID 103458596

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 2-(2-ethoxyphenyl)benzoate?
The IUPAC name of pentan-3-yl 2-(2-ethoxyphenyl)benzoate (CID 118040088) is pentan-3-yl 2-(2-ethoxyphenyl)benzoate.
What is the SMILES notation for pentan-3-yl 2-(2-ethoxyphenyl)benzoate?
The canonical SMILES for pentan-3-yl 2-(2-ethoxyphenyl)benzoate is CCOc1ccccc1-c1ccccc1C(=O)OC(CC)CC.
What is the InChIKey of pentan-3-yl 2-(2-ethoxyphenyl)benzoate?
The InChIKey is CTVLNSMPNIDGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-4-15(5-2)23-20(21)18-13-8-7-11-16(18)17-12-9-10-14-19(17)22-6-3/h7-15H,4-6H2,1-3H3.
What are the key properties of pentan-3-yl 2-(2-ethoxyphenyl)benzoate?
pentan-3-yl 2-(2-ethoxyphenyl)benzoate has a molecular weight of 312.41 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 2-(2-ethoxyphenyl)benzoate is sourced from PubChem (CID 118040088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).