ethyl 2-(4-ethyl-2-methoxyphenyl)acetate;hexane

C19H32O3 — CID 139561752

IUPACethyl 2-(4-ethyl-2-methoxyphenyl)acetate;hexane
SMILESCCCCCC.CCOC(=O)Cc1ccc(CC)cc1OC
InChIInChI=1S/C13H18O3.C6H14/c1-4-10-6-7-11(12(8-10)15-3)9-13(14)16-5-2;1-3-5-6-4-2/h6-8H,4-5,9H2,1-3H3;3-6H2,1-2H3
InChIKeyMIYXSPOAKMYRCE-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.95
Rot. Bonds8

About ethyl 2-(4-ethyl-2-methoxyphenyl)acetate;hexane

ethyl 2-(4-ethyl-2-methoxyphenyl)acetate;hexane (PubChem CID 139561752) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is ethyl 2-(4-ethyl-2-methoxyphenyl)acetate;hexane.

Molecular Properties

Compound Nameethyl 2-(4-ethyl-2-methoxyphenyl)acetate;hexane
PubChem CID139561752
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Nameethyl 2-(4-ethyl-2-methoxyphenyl)acetate;hexane
SMILESCCCCCC.CCOC(=O)Cc1ccc(CC)cc1OC
InChIInChI=1S/C13H18O3.C6H14/c1-4-10-6-7-11(12(8-10)15-3)9-13(14)16-5-2;1-3-5-6-4-2/h6-8H,4-5,9H2,1-3H3;3-6H2,1-2H3
InChIKeyMIYXSPOAKMYRCE-UHFFFAOYSA-N
XLogP4.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.95
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 2-(4-hydroxy-2-methoxyphenyl)acetate
CID 105463832
ethyl 2-(4-methanethioyl-2-methoxyphenyl)acetate
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CID 91881373
3-(4-ethyl-2-methoxyphenyl)propanoic acid
CID 91883544
ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate
CID 91881387
ethane;ethyl 2-(4-formamido-2-methoxyphenyl)acetate
CID 153350348
ethyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553976
3-(4-ethyl-2-methoxyphenyl)propan-1-amine
CID 83878516
ethyl 2-[2-bromo-5-(bromomethyl)-3-methoxyphenyl]acetate
CID 171006243
ethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate
CID 15816638
ethyl 2-[[4-(aminomethyl)-3-methoxyphenyl]methylsulfonyl]acetate
CID 106794457
4-(5-ethyl-2-methoxyphenyl)-N-methylbutanehydrazide
CID 116845108

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethyl-2-methoxyphenyl)acetate;hexane?
The IUPAC name of ethyl 2-(4-ethyl-2-methoxyphenyl)acetate;hexane (CID 139561752) is ethyl 2-(4-ethyl-2-methoxyphenyl)acetate;hexane.
What is the SMILES notation for ethyl 2-(4-ethyl-2-methoxyphenyl)acetate;hexane?
The canonical SMILES for ethyl 2-(4-ethyl-2-methoxyphenyl)acetate;hexane is CCCCCC.CCOC(=O)Cc1ccc(CC)cc1OC.
What is the InChIKey of ethyl 2-(4-ethyl-2-methoxyphenyl)acetate;hexane?
The InChIKey is MIYXSPOAKMYRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3.C6H14/c1-4-10-6-7-11(12(8-10)15-3)9-13(14)16-5-2;1-3-5-6-4-2/h6-8H,4-5,9H2,1-3H3;3-6H2,1-2H3.
What are the key properties of ethyl 2-(4-ethyl-2-methoxyphenyl)acetate;hexane?
ethyl 2-(4-ethyl-2-methoxyphenyl)acetate;hexane has a molecular weight of 308.46 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethyl-2-methoxyphenyl)acetate;hexane is sourced from PubChem (CID 139561752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).