2-methoxyethyl 4-decoxybenzoate

C20H32O4 — CID 54021370

IUPAC2-methoxyethyl 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)OCCOC)cc1
InChIInChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-10-15-23-19-13-11-18(12-14-19)20(21)24-17-16-22-2/h11-14H,3-10,15-17H2,1-2H3
InChIKeyKZDQUMHYWRUDNF-UHFFFAOYSA-N
MW336.47 g/mol
LogP5.01
Rot. Bonds14

About 2-methoxyethyl 4-decoxybenzoate

2-methoxyethyl 4-decoxybenzoate (PubChem CID 54021370) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 2-methoxyethyl 4-decoxybenzoate.

Molecular Properties

Compound Name2-methoxyethyl 4-decoxybenzoate
PubChem CID54021370
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name2-methoxyethyl 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)OCCOC)cc1
InChIInChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-10-15-23-19-13-11-18(12-14-19)20(21)24-17-16-22-2/h11-14H,3-10,15-17H2,1-2H3
InChIKeyKZDQUMHYWRUDNF-UHFFFAOYSA-N
XLogP5.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.01
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 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
7-bromoheptyl 4-decoxybenzoate
CID 176548793
propyl 4-butoxybenzoate
CID 43389566
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815
icosyl 4-methoxybenzoate
CID 71438594
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate
CID 100970929
[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate
CID 5126571
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-decoxybenzoate?
The IUPAC name of 2-methoxyethyl 4-decoxybenzoate (CID 54021370) is 2-methoxyethyl 4-decoxybenzoate.
What is the SMILES notation for 2-methoxyethyl 4-decoxybenzoate?
The canonical SMILES for 2-methoxyethyl 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)OCCOC)cc1.
What is the InChIKey of 2-methoxyethyl 4-decoxybenzoate?
The InChIKey is KZDQUMHYWRUDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-10-15-23-19-13-11-18(12-14-19)20(21)24-17-16-22-2/h11-14H,3-10,15-17H2,1-2H3.
What are the key properties of 2-methoxyethyl 4-decoxybenzoate?
2-methoxyethyl 4-decoxybenzoate has a molecular weight of 336.47 g/mol, XLogP of 5.01, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-decoxybenzoate is sourced from PubChem (CID 54021370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).