ethyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate

C18H28O3 — CID 23072391

IUPACethyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate
SMILESCCOC(=O)CCCCC(C)(C)Cc1ccc(OC)cc1
InChIInChI=1S/C18H28O3/c1-5-21-17(19)8-6-7-13-18(2,3)14-15-9-11-16(20-4)12-10-15/h9-12H,5-8,13-14H2,1-4H3
InChIKeyBQZRWSREPXVOOF-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.39
Rot. Bonds9

About ethyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate

ethyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate (PubChem CID 23072391) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is ethyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate.

Molecular Properties

Compound Nameethyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate
PubChem CID23072391
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Nameethyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate
SMILESCCOC(=O)CCCCC(C)(C)Cc1ccc(OC)cc1
InChIInChI=1S/C18H28O3/c1-5-21-17(19)8-6-7-13-18(2,3)14-15-9-11-16(20-4)12-10-15/h9-12H,5-8,13-14H2,1-4H3
InChIKeyBQZRWSREPXVOOF-UHFFFAOYSA-N
XLogP4.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate
CID 68632633
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
diethyl 4,4-dimethylnonanedioate
CID 71397840
ethyl 3-amino-5-(4-methoxyphenyl)-3-methylpentanoate
CID 79848371
ethyl 4-cyclooctylidene-5-(4-methoxyphenyl)pentanoate
CID 10405245
ethyl 5-(3,5-dimethoxyphenyl)pentanoate
CID 66889380
ethyl 2-(6-methoxynaphthalen-2-yl)acetate
CID 11265053
3-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 131843624
ethyl 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butanoate
CID 19872410
16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid
CID 58079476
ethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 111183702
diethyl hexanedioate
CID 160747628

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate?
The IUPAC name of ethyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate (CID 23072391) is ethyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate.
What is the SMILES notation for ethyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate?
The canonical SMILES for ethyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate is CCOC(=O)CCCCC(C)(C)Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate?
The InChIKey is BQZRWSREPXVOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-5-21-17(19)8-6-7-13-18(2,3)14-15-9-11-16(20-4)12-10-15/h9-12H,5-8,13-14H2,1-4H3.
What are the key properties of ethyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate?
ethyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate has a molecular weight of 292.42 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate is sourced from PubChem (CID 23072391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).