methyl 6-(4-methoxyphenyl)heptanoate

C15H22O3 — CID 174989555

IUPACmethyl 6-(4-methoxyphenyl)heptanoate
SMILESCOC(=O)CCCCC(C)c1ccc(OC)cc1
InChIInChI=1S/C15H22O3/c1-12(6-4-5-7-15(16)18-3)13-8-10-14(17-2)11-9-13/h8-12H,4-7H2,1-3H3
InChIKeyQALARZANFIBYFE-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.53
Rot. Bonds7

About methyl 6-(4-methoxyphenyl)heptanoate

methyl 6-(4-methoxyphenyl)heptanoate (PubChem CID 174989555) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 6-(4-methoxyphenyl)heptanoate.

Molecular Properties

Compound Namemethyl 6-(4-methoxyphenyl)heptanoate
PubChem CID174989555
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl 6-(4-methoxyphenyl)heptanoate
SMILESCOC(=O)CCCCC(C)c1ccc(OC)cc1
InChIInChI=1S/C15H22O3/c1-12(6-4-5-7-15(16)18-3)13-8-10-14(17-2)11-9-13/h8-12H,4-7H2,1-3H3
InChIKeyQALARZANFIBYFE-UHFFFAOYSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.53
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 (10R)-10-(4-acetylphenyl)undecanoate
CID 92532248
6-(4-methoxyphenyl)heptan-2-one
CID 101408915
1-[(2R)-hexan-2-yl]-4-methoxybenzene
CID 134898534
methyl 4-[[(1R)-1-(4-methoxyphenyl)ethyl]sulfamoyl]butanoate
CID 81353565
methyl 7-(4-fluorophenyl)-7-[(4-methoxyphenyl)sulfonylamino]heptanoate
CID 139616866
bis(4-methoxyphenyl) octanedioate
CID 89115465
methyl (4S)-4-(4-sulfanylphenyl)pentanoate
CID 144794590
methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate
CID 111641564
methyl 9-[(4-methoxyphenyl)sulfonylamino]-9-phenylnonanoate
CID 139616851
methyl 6-[2-(4-methoxyphenoxy)propanoylamino]hexanoate
CID 46481594
methyl 5-hydroxy-5-(4-methoxyphenyl)-4-(propylamino)pentanoate
CID 82348400
ethyl 10-(4-iodophenyl)undecanoate
CID 7458

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-methoxyphenyl)heptanoate?
The IUPAC name of methyl 6-(4-methoxyphenyl)heptanoate (CID 174989555) is methyl 6-(4-methoxyphenyl)heptanoate.
What is the SMILES notation for methyl 6-(4-methoxyphenyl)heptanoate?
The canonical SMILES for methyl 6-(4-methoxyphenyl)heptanoate is COC(=O)CCCCC(C)c1ccc(OC)cc1.
What is the InChIKey of methyl 6-(4-methoxyphenyl)heptanoate?
The InChIKey is QALARZANFIBYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-12(6-4-5-7-15(16)18-3)13-8-10-14(17-2)11-9-13/h8-12H,4-7H2,1-3H3.
What are the key properties of methyl 6-(4-methoxyphenyl)heptanoate?
methyl 6-(4-methoxyphenyl)heptanoate has a molecular weight of 250.34 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-methoxyphenyl)heptanoate is sourced from PubChem (CID 174989555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).