ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate

C16H24O2 — CID 134600479

IUPACethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate
SMILESCCOC(=O)C(C)Cc1cccc(CC(C)C)c1
InChIInChI=1S/C16H24O2/c1-5-18-16(17)13(4)10-15-8-6-7-14(11-15)9-12(2)3/h6-8,11-13H,5,9-10H2,1-4H3
InChIKeyAOGAMQJKXGFGAT-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.63
Rot. Bonds6

About ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate

ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate (PubChem CID 134600479) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate
PubChem CID134600479
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Nameethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate
SMILESCCOC(=O)C(C)Cc1cccc(CC(C)C)c1
InChIInChI=1S/C16H24O2/c1-5-18-16(17)13(4)10-15-8-6-7-14(11-15)9-12(2)3/h6-8,11-13H,5,9-10H2,1-4H3
InChIKeyAOGAMQJKXGFGAT-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-methyl-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 58009613
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795
ethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate
CID 116545608
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
methyl (2R)-2-[3-(2-methylpropyl)phenyl]propanoate
CID 124604133
ethyl 3-(3-ethyl-4-methoxyphenyl)-2-methylpropanoate
CID 58566780
(2S)-2-[3-(2-methylpropyl)phenyl]propanamide
CID 124743513
ethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate
CID 15128209
3-methyl-4-(3-propylphenyl)butan-2-one
CID 126489202
ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene
CID 158350674
ethyl 2-amino-3-(3-propylphenyl)propanoate;hydrochloride
CID 135364891

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate (CID 134600479) is ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate is CCOC(=O)C(C)Cc1cccc(CC(C)C)c1.
What is the InChIKey of ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate?
The InChIKey is AOGAMQJKXGFGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-18-16(17)13(4)10-15-8-6-7-14(11-15)9-12(2)3/h6-8,11-13H,5,9-10H2,1-4H3.
What are the key properties of ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate?
ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate has a molecular weight of 248.37 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 134600479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).