methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate

C23H38O3 — CID 15616993

IUPACmethyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCCCCCCCCCC(C)C)cc1
InChIInChI=1S/C23H38O3/c1-20(2)12-10-8-6-4-5-7-9-11-19-26-22-16-13-21(14-17-22)15-18-23(24)25-3/h13-14,16-17,20H,4-12,15,18-19H2,1-3H3
InChIKeyFURSALVKYPZBLI-UHFFFAOYSA-N
MW362.55 g/mol
LogP6.34
Rot. Bonds15

About methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate

methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate (PubChem CID 15616993) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
PubChem CID15616993
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Namemethyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCCCCCCCCCC(C)C)cc1
InChIInChI=1S/C23H38O3/c1-20(2)12-10-8-6-4-5-7-9-11-19-26-22-16-13-21(14-17-22)15-18-23(24)25-3/h13-14,16-17,20H,4-12,15,18-19H2,1-3H3
InChIKeyFURSALVKYPZBLI-UHFFFAOYSA-N
XLogP6.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.34
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-heptoxyphenyl)propanoate
CID 82646253
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
methyl 3-[4-(2-chloroethoxy)phenyl]propanoate
CID 67053705
methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate
CID 67685934
8-methylnonyl 3-phenylpropanoate
CID 129279386
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate
CID 143068523
methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate
CID 70495542
3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539
methyl 4-[4-[3-(ethylamino)butyl]phenoxy]butanoate
CID 60881948
methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate
CID 54295592

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate (CID 15616993) is methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate is COC(=O)CCc1ccc(OCCCCCCCCCCC(C)C)cc1.
What is the InChIKey of methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate?
The InChIKey is FURSALVKYPZBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/c1-20(2)12-10-8-6-4-5-7-9-11-19-26-22-16-13-21(14-17-22)15-18-23(24)25-3/h13-14,16-17,20H,4-12,15,18-19H2,1-3H3.
What are the key properties of methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate?
methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate has a molecular weight of 362.55 g/mol, XLogP of 6.34, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate is sourced from PubChem (CID 15616993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).