(4-ethyl-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate

C19H28O4 — CID 54243227

IUPAC(4-ethyl-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate
SMILESCCCCCC1OCC(C(=O)Oc2ccc(CC)cc2C)CO1
InChIInChI=1S/C19H28O4/c1-4-6-7-8-18-21-12-16(13-22-18)19(20)23-17-10-9-15(5-2)11-14(17)3/h9-11,16,18H,4-8,12-13H2,1-3H3
InChIKeyQRLULOVIKPRCNB-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.03
Rot. Bonds7

About (4-ethyl-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate

(4-ethyl-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate (PubChem CID 54243227) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (4-ethyl-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name(4-ethyl-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate
PubChem CID54243227
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(4-ethyl-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate
SMILESCCCCCC1OCC(C(=O)Oc2ccc(CC)cc2C)CO1
InChIInChI=1S/C19H28O4/c1-4-6-7-8-18-21-12-16(13-22-18)19(20)23-17-10-9-15(5-2)11-14(17)3/h9-11,16,18H,4-8,12-13H2,1-3H3
InChIKeyQRLULOVIKPRCNB-UHFFFAOYSA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-ethyl-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyano-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate
CID 54365823
(2-methyl-4-propylphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
CID 54459688
(4-hexoxyphenyl) 2-hexyl-1,3-dioxane-5-carboxylate
CID 18598209
(4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate
CID 13383549
(4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate
CID 18598207
(5-ethyl-2-methoxyphenyl) cyclopropanecarboxylate
CID 175074600
[2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 67940012
(4-ethylphenyl) 5-cyano-2-pentyl-1,3-dioxane-5-carboxylate
CID 18611694
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670
[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 21138311

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate?
The IUPAC name of (4-ethyl-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate (CID 54243227) is (4-ethyl-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for (4-ethyl-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for (4-ethyl-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate is CCCCCC1OCC(C(=O)Oc2ccc(CC)cc2C)CO1.
What is the InChIKey of (4-ethyl-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate?
The InChIKey is QRLULOVIKPRCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-4-6-7-8-18-21-12-16(13-22-18)19(20)23-17-10-9-15(5-2)11-14(17)3/h9-11,16,18H,4-8,12-13H2,1-3H3.
What are the key properties of (4-ethyl-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate?
(4-ethyl-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 54243227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).