ethyl 2-dodec-1-enyl-6-methoxybenzoate

C22H34O3 — CID 57400170

IUPACethyl 2-dodec-1-enyl-6-methoxybenzoate
SMILESCCCCCCCCCCC=Cc1cccc(OC)c1C(=O)OCC
InChIInChI=1S/C22H34O3/c1-4-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(24-3)21(19)22(23)25-5-2/h14-18H,4-13H2,1-3H3
InChIKeyHOCMCSIRMYBAHA-UHFFFAOYSA-N
MW346.51 g/mol
LogP6.42
Rot. Bonds13

About ethyl 2-dodec-1-enyl-6-methoxybenzoate

ethyl 2-dodec-1-enyl-6-methoxybenzoate (PubChem CID 57400170) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is ethyl 2-dodec-1-enyl-6-methoxybenzoate.

Molecular Properties

Compound Nameethyl 2-dodec-1-enyl-6-methoxybenzoate
PubChem CID57400170
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Nameethyl 2-dodec-1-enyl-6-methoxybenzoate
SMILESCCCCCCCCCCC=Cc1cccc(OC)c1C(=O)OCC
InChIInChI=1S/C22H34O3/c1-4-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(24-3)21(19)22(23)25-5-2/h14-18H,4-13H2,1-3H3
InChIKeyHOCMCSIRMYBAHA-UHFFFAOYSA-N
XLogP6.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 56.42
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 2-methoxy-6-pentadec-1-enylbenzoate
CID 68929291
ethyl 2-hexadec-1-enylbenzoate
CID 57037855
methyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate
CID 46735447
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
2-methyl-3-pentadec-1-enylphenol
CID 69052424
2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid
CID 170477137
ethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate
CID 102317584
3-hept-1-enyl-2-methylphenol
CID 140713587
acetylene;2-methyl-3-[(E)-non-1-enyl]phenol
CID 142088594
ethyl 4-[2-(3-ethoxy-3-oxoprop-1-enyl)-3-hept-1-enylphenoxy]butanoate
CID 91569835
3-dec-1-enylbenzene-1,2-diol
CID 139606028
methyl 4-oct-1-enyl-1-benzothiophene-2-carboxylate
CID 139630470

Frequently Asked Questions

What is the IUPAC name of ethyl 2-dodec-1-enyl-6-methoxybenzoate?
The IUPAC name of ethyl 2-dodec-1-enyl-6-methoxybenzoate (CID 57400170) is ethyl 2-dodec-1-enyl-6-methoxybenzoate.
What is the SMILES notation for ethyl 2-dodec-1-enyl-6-methoxybenzoate?
The canonical SMILES for ethyl 2-dodec-1-enyl-6-methoxybenzoate is CCCCCCCCCCC=Cc1cccc(OC)c1C(=O)OCC.
What is the InChIKey of ethyl 2-dodec-1-enyl-6-methoxybenzoate?
The InChIKey is HOCMCSIRMYBAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-4-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(24-3)21(19)22(23)25-5-2/h14-18H,4-13H2,1-3H3.
What are the key properties of ethyl 2-dodec-1-enyl-6-methoxybenzoate?
ethyl 2-dodec-1-enyl-6-methoxybenzoate has a molecular weight of 346.51 g/mol, XLogP of 6.42, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-dodec-1-enyl-6-methoxybenzoate is sourced from PubChem (CID 57400170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).