methyl 3-(4-heptoxyphenyl)propanoate

C17H26O3 — CID 82646253

IUPACmethyl 3-(4-heptoxyphenyl)propanoate
SMILESCCCCCCCOc1ccc(CCC(=O)OC)cc1
InChIInChI=1S/C17H26O3/c1-3-4-5-6-7-14-20-16-11-8-15(9-12-16)10-13-17(18)19-2/h8-9,11-12H,3-7,10,13-14H2,1-2H3
InChIKeyHHFDZJNISRLIOK-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.14
Rot. Bonds10

About methyl 3-(4-heptoxyphenyl)propanoate

methyl 3-(4-heptoxyphenyl)propanoate (PubChem CID 82646253) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl 3-(4-heptoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-heptoxyphenyl)propanoate
PubChem CID82646253
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl 3-(4-heptoxyphenyl)propanoate
SMILESCCCCCCCOc1ccc(CCC(=O)OC)cc1
InChIInChI=1S/C17H26O3/c1-3-4-5-6-7-14-20-16-11-8-15(9-12-16)10-13-17(18)19-2/h8-9,11-12H,3-7,10,13-14H2,1-2H3
InChIKeyHHFDZJNISRLIOK-UHFFFAOYSA-N
XLogP4.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.14
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 3-(4-propoxyphenyl)propanoate
CID 22949961
methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate
CID 143068523
methyl 3-[4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]propanoate
CID 22949959
methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
CID 15616993
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
methyl 3-[4-(2-chloroethoxy)phenyl]propanoate
CID 67053705
methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate
CID 67685934
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
CID 175110743
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one
CID 82184881
(Z)-3-[2-(4-decoxyphenyl)ethyl]-4-hydroxypent-3-en-2-one
CID 10440250

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-heptoxyphenyl)propanoate?
The IUPAC name of methyl 3-(4-heptoxyphenyl)propanoate (CID 82646253) is methyl 3-(4-heptoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-(4-heptoxyphenyl)propanoate?
The canonical SMILES for methyl 3-(4-heptoxyphenyl)propanoate is CCCCCCCOc1ccc(CCC(=O)OC)cc1.
What is the InChIKey of methyl 3-(4-heptoxyphenyl)propanoate?
The InChIKey is HHFDZJNISRLIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-4-5-6-7-14-20-16-11-8-15(9-12-16)10-13-17(18)19-2/h8-9,11-12H,3-7,10,13-14H2,1-2H3.
What are the key properties of methyl 3-(4-heptoxyphenyl)propanoate?
methyl 3-(4-heptoxyphenyl)propanoate has a molecular weight of 278.39 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-heptoxyphenyl)propanoate is sourced from PubChem (CID 82646253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).