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

C17H26O3 — CID 68632633

IUPACmethyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate
SMILESCOC(=O)CCCCC(C)(C)Cc1ccc(OC)cc1
InChIInChI=1S/C17H26O3/c1-17(2,12-6-5-7-16(18)20-4)13-14-8-10-15(19-3)11-9-14/h8-11H,5-7,12-13H2,1-4H3
InChIKeyDWHMTNYVXWTAOP-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.00
Rot. Bonds8

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

methyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate (PubChem CID 68632633) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate.

Molecular Properties

Compound Namemethyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate
PubChem CID68632633
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate
SMILESCOC(=O)CCCCC(C)(C)Cc1ccc(OC)cc1
InChIInChI=1S/C17H26O3/c1-17(2,12-6-5-7-16(18)20-4)13-14-8-10-15(19-3)11-9-14/h8-11H,5-7,12-13H2,1-4H3
InChIKeyDWHMTNYVXWTAOP-UHFFFAOYSA-N
XLogP4.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.00
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

ethyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate
CID 23072391
bis(4-methoxyphenyl) octanedioate
CID 89115465
methyl 4,4-bis(4-methoxyphenyl)pentanoate
CID 118933680
methyl 5-[(4-methoxyphenyl)methylcarbamoylamino]pentanoate
CID 60591566
methyl 2-[[2-(4-methoxyphenyl)acetyl]amino]acetate
CID 3423294
(2S)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 146683250
(4-methoxy-4-oxobutyl)-bis[3-(4-methoxyphenyl)propyl]-methylazanium
CID 137445564
methyl 6,6-dimethylheptanoate
CID 20777196
3-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 131843624
9-O-[3,5-dimethoxy-2-[2-(4-methoxyphenyl)acetyl]phenyl] 1-O-methyl nonanedioate
CID 15840218
methyl 6-(4-methoxyphenyl)heptanoate
CID 174989555
methyl 6-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]amino]hexanoate
CID 175084263

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate?
The IUPAC name of methyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate (CID 68632633) is methyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate.
What is the SMILES notation for methyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate?
The canonical SMILES for methyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate is COC(=O)CCCCC(C)(C)Cc1ccc(OC)cc1.
What is the InChIKey of methyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate?
The InChIKey is DWHMTNYVXWTAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-17(2,12-6-5-7-16(18)20-4)13-14-8-10-15(19-3)11-9-14/h8-11H,5-7,12-13H2,1-4H3.
What are the key properties of methyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate?
methyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate has a molecular weight of 278.39 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate is sourced from PubChem (CID 68632633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).