ethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate

C16H24O2 — CID 158053687

IUPACethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate
SMILESCCOC(=O)CC(C)(C)CCc1ccc(C)cc1
InChIInChI=1S/C16H24O2/c1-5-18-15(17)12-16(3,4)11-10-14-8-6-13(2)7-9-14/h6-9H,5,10-12H2,1-4H3
InChIKeyFJTYXBYLHGMRBN-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.91
Rot. Bonds6

About ethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate

ethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate (PubChem CID 158053687) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate
PubChem CID158053687
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Nameethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate
SMILESCCOC(=O)CC(C)(C)CCc1ccc(C)cc1
InChIInChI=1S/C16H24O2/c1-5-18-15(17)12-16(3,4)11-10-14-8-6-13(2)7-9-14/h6-9H,5,10-12H2,1-4H3
InChIKeyFJTYXBYLHGMRBN-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
ethyl 3-amino-5-(4-methoxyphenyl)-3-methylpentanoate
CID 79848371
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate
CID 156698914
ethyl 5-amino-3,3-dimethyl-5-(4-propylphenyl)pentanoate
CID 62935026
ethyl propanoate;2-(4-methylphenyl)ethyl propanoate
CID 156540203
4,4-dimethyl-6-(4-methylphenyl)hexan-3-one
CID 159889737
N-ethyl-2,2-dimethyl-4-(4-methylphenyl)butan-1-amine
CID 65308675
diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate
CID 70552408
2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid
CID 71765934
ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
CID 15721442
diethyl 2-[2-(2,4-dimethylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]propanedioate
CID 70551045

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate?
The IUPAC name of ethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate (CID 158053687) is ethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate?
The canonical SMILES for ethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate is CCOC(=O)CC(C)(C)CCc1ccc(C)cc1.
What is the InChIKey of ethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate?
The InChIKey is FJTYXBYLHGMRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-18-15(17)12-16(3,4)11-10-14-8-6-13(2)7-9-14/h6-9H,5,10-12H2,1-4H3.
What are the key properties of ethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate?
ethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate has a molecular weight of 248.37 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate is sourced from PubChem (CID 158053687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).