methyl 3-dodecoxybenzoate

C20H32O3 — CID 5064578

IUPACmethyl 3-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1cccc(C(=O)OC)c1
InChIInChI=1S/C20H32O3/c1-3-4-5-6-7-8-9-10-11-12-16-23-19-15-13-14-18(17-19)20(21)22-2/h13-15,17H,3-12,16H2,1-2H3
InChIKeyJOYQSMXBQJIRSC-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.77
Rot. Bonds13

About methyl 3-dodecoxybenzoate

methyl 3-dodecoxybenzoate (PubChem CID 5064578) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is methyl 3-dodecoxybenzoate.

Molecular Properties

Compound Namemethyl 3-dodecoxybenzoate
PubChem CID5064578
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Namemethyl 3-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1cccc(C(=O)OC)c1
InChIInChI=1S/C20H32O3/c1-3-4-5-6-7-8-9-10-11-12-16-23-19-15-13-14-18(17-19)20(21)22-2/h13-15,17H,3-12,16H2,1-2H3
InChIKeyJOYQSMXBQJIRSC-UHFFFAOYSA-N
XLogP5.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.77
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

3-Phenoxybenzoic acid
CID 19539
3-Phenoxybenzaldehyde
CID 38284
Eugenyl benzoate
CID 62362
Phenyl benzoate
CID 7169
3-Methoxybenzoic Acid
CID 11461
3-Methoxybenzaldehyde
CID 11569
Ethyl anisate
CID 60979
Ethyl 2-Methoxybenzoate
CID 81784
p-Acetylphenyl acetate
CID 83063
4-Fluoro-3-phenoxybenzoic acid
CID 157032
Ethyl 4-ethoxybenzoate
CID 90232
1,2-Ethanedione, 1,2-bis(3-methoxyphenyl)-
CID 123493

Frequently Asked Questions

What is the IUPAC name of methyl 3-dodecoxybenzoate?
The IUPAC name of methyl 3-dodecoxybenzoate (CID 5064578) is methyl 3-dodecoxybenzoate.
What is the SMILES notation for methyl 3-dodecoxybenzoate?
The canonical SMILES for methyl 3-dodecoxybenzoate is CCCCCCCCCCCCOc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-dodecoxybenzoate?
The InChIKey is JOYQSMXBQJIRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-3-4-5-6-7-8-9-10-11-12-16-23-19-15-13-14-18(17-19)20(21)22-2/h13-15,17H,3-12,16H2,1-2H3.
What are the key properties of methyl 3-dodecoxybenzoate?
methyl 3-dodecoxybenzoate has a molecular weight of 320.47 g/mol, XLogP of 5.77, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-dodecoxybenzoate is sourced from PubChem (CID 5064578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).