methyl 4-decoxybenzoate

C18H28O3 — CID 3574987

IUPACmethyl 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)OC)cc1
InChIInChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-10-15-21-17-13-11-16(12-14-17)18(19)20-2/h11-14H,3-10,15H2,1-2H3
InChIKeyPVYKKUGCNXURBV-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.99
Rot. Bonds11

About methyl 4-decoxybenzoate

methyl 4-decoxybenzoate (PubChem CID 3574987) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl 4-decoxybenzoate.

Molecular Properties

Compound Namemethyl 4-decoxybenzoate
PubChem CID3574987
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Namemethyl 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)OC)cc1
InChIInChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-10-15-21-17-13-11-16(12-14-17)18(19)20-2/h11-14H,3-10,15H2,1-2H3
InChIKeyPVYKKUGCNXURBV-UHFFFAOYSA-N
XLogP4.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.99
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-decoxybenzoate?
The IUPAC name of methyl 4-decoxybenzoate (CID 3574987) is methyl 4-decoxybenzoate.
What is the SMILES notation for methyl 4-decoxybenzoate?
The canonical SMILES for methyl 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-decoxybenzoate?
The InChIKey is PVYKKUGCNXURBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-10-15-21-17-13-11-16(12-14-17)18(19)20-2/h11-14H,3-10,15H2,1-2H3.
What are the key properties of methyl 4-decoxybenzoate?
methyl 4-decoxybenzoate has a molecular weight of 292.42 g/mol, XLogP of 4.99, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-decoxybenzoate is sourced from PubChem (CID 3574987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).