hexyl 2-ethoxy-3-methoxybenzoate

C16H24O4 — CID 82186457

IUPAChexyl 2-ethoxy-3-methoxybenzoate
SMILESCCCCCCOC(=O)c1cccc(OC)c1OCC
InChIInChI=1S/C16H24O4/c1-4-6-7-8-12-20-16(17)13-10-9-11-14(18-3)15(13)19-5-2/h9-11H,4-8,12H2,1-3H3
InChIKeyMWOXDMUVXYMVGC-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.83
Rot. Bonds9

About hexyl 2-ethoxy-3-methoxybenzoate

hexyl 2-ethoxy-3-methoxybenzoate (PubChem CID 82186457) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is hexyl 2-ethoxy-3-methoxybenzoate.

Molecular Properties

Compound Namehexyl 2-ethoxy-3-methoxybenzoate
PubChem CID82186457
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namehexyl 2-ethoxy-3-methoxybenzoate
SMILESCCCCCCOC(=O)c1cccc(OC)c1OCC
InChIInChI=1S/C16H24O4/c1-4-6-7-8-12-20-16(17)13-10-9-11-14(18-3)15(13)19-5-2/h9-11H,4-8,12H2,1-3H3
InChIKeyMWOXDMUVXYMVGC-UHFFFAOYSA-N
XLogP3.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-ethoxy-3-methoxybenzoate
CID 82186199
methyl 2-ethoxy-3-methoxybenzoate
CID 45094190
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
butyl 2-ethoxy-3-ethylbenzoate
CID 141402321
hexyl 2-butoxybenzoate
CID 70562326
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of hexyl 2-ethoxy-3-methoxybenzoate?
The IUPAC name of hexyl 2-ethoxy-3-methoxybenzoate (CID 82186457) is hexyl 2-ethoxy-3-methoxybenzoate.
What is the SMILES notation for hexyl 2-ethoxy-3-methoxybenzoate?
The canonical SMILES for hexyl 2-ethoxy-3-methoxybenzoate is CCCCCCOC(=O)c1cccc(OC)c1OCC.
What is the InChIKey of hexyl 2-ethoxy-3-methoxybenzoate?
The InChIKey is MWOXDMUVXYMVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-6-7-8-12-20-16(17)13-10-9-11-14(18-3)15(13)19-5-2/h9-11H,4-8,12H2,1-3H3.
What are the key properties of hexyl 2-ethoxy-3-methoxybenzoate?
hexyl 2-ethoxy-3-methoxybenzoate has a molecular weight of 280.36 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-ethoxy-3-methoxybenzoate is sourced from PubChem (CID 82186457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).