ethyl 4-decoxybenzoate

C19H30O3 — CID 3706251

IUPACethyl 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C19H30O3/c1-3-5-6-7-8-9-10-11-16-22-18-14-12-17(13-15-18)19(20)21-4-2/h12-15H,3-11,16H2,1-2H3
InChIKeyRSIVLFDKCDXHTD-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.38
Rot. Bonds12

About ethyl 4-decoxybenzoate

ethyl 4-decoxybenzoate (PubChem CID 3706251) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is ethyl 4-decoxybenzoate.

Molecular Properties

Compound Nameethyl 4-decoxybenzoate
PubChem CID3706251
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Nameethyl 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C19H30O3/c1-3-5-6-7-8-9-10-11-16-22-18-14-12-17(13-15-18)19(20)21-4-2/h12-15H,3-11,16H2,1-2H3
InChIKeyRSIVLFDKCDXHTD-UHFFFAOYSA-N
XLogP5.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.38
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

ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
ethyl 4-(2-octoxyethoxy)benzoate
CID 10064743
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
2-methoxyethyl 4-decoxybenzoate
CID 54021370
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate
CID 100970929
7-bromoheptyl 4-decoxybenzoate
CID 176548793
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate
CID 5126571
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037

Frequently Asked Questions

What is the IUPAC name of ethyl 4-decoxybenzoate?
The IUPAC name of ethyl 4-decoxybenzoate (CID 3706251) is ethyl 4-decoxybenzoate.
What is the SMILES notation for ethyl 4-decoxybenzoate?
The canonical SMILES for ethyl 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-decoxybenzoate?
The InChIKey is RSIVLFDKCDXHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-3-5-6-7-8-9-10-11-16-22-18-14-12-17(13-15-18)19(20)21-4-2/h12-15H,3-11,16H2,1-2H3.
What are the key properties of ethyl 4-decoxybenzoate?
ethyl 4-decoxybenzoate has a molecular weight of 306.45 g/mol, XLogP of 5.38, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-decoxybenzoate is sourced from PubChem (CID 3706251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).