2-(4-methylpentoxy)ethyl 4-propylbenzoate

C18H28O3 — CID 140608691

IUPAC2-(4-methylpentoxy)ethyl 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OCCOCCCC(C)C)cc1
InChIInChI=1S/C18H28O3/c1-4-6-16-8-10-17(11-9-16)18(19)21-14-13-20-12-5-7-15(2)3/h8-11,15H,4-7,12-14H2,1-3H3
InChIKeyGKKIUOUYRZXMJM-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.25
Rot. Bonds10

About 2-(4-methylpentoxy)ethyl 4-propylbenzoate

2-(4-methylpentoxy)ethyl 4-propylbenzoate (PubChem CID 140608691) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-(4-methylpentoxy)ethyl 4-propylbenzoate.

Molecular Properties

Compound Name2-(4-methylpentoxy)ethyl 4-propylbenzoate
PubChem CID140608691
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name2-(4-methylpentoxy)ethyl 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OCCOCCCC(C)C)cc1
InChIInChI=1S/C18H28O3/c1-4-6-16-8-10-17(11-9-16)18(19)21-14-13-20-12-5-7-15(2)3/h8-11,15H,4-7,12-14H2,1-3H3
InChIKeyGKKIUOUYRZXMJM-UHFFFAOYSA-N
XLogP4.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-methylpentoxy)ethyl 4-propylbenzoate 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

2-(aminomethoxy)ethyl 4-propylbenzoate
CID 144917762
4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91698511
2-hexoxyethyl 4-butylbenzoate
CID 140608518
2-octoxyethyl 4-butylbenzoate
CID 140608616
1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
4-methylpentyl 4-fluorobenzoate
CID 579315
2-butoxyethyl 4-(diethylaminomethyl)benzoate
CID 100611648
4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91737357
4-methylpentyl 4-(methylamino)benzoate
CID 104698967

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentoxy)ethyl 4-propylbenzoate?
The IUPAC name of 2-(4-methylpentoxy)ethyl 4-propylbenzoate (CID 140608691) is 2-(4-methylpentoxy)ethyl 4-propylbenzoate.
What is the SMILES notation for 2-(4-methylpentoxy)ethyl 4-propylbenzoate?
The canonical SMILES for 2-(4-methylpentoxy)ethyl 4-propylbenzoate is CCCc1ccc(C(=O)OCCOCCCC(C)C)cc1.
What is the InChIKey of 2-(4-methylpentoxy)ethyl 4-propylbenzoate?
The InChIKey is GKKIUOUYRZXMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-4-6-16-8-10-17(11-9-16)18(19)21-14-13-20-12-5-7-15(2)3/h8-11,15H,4-7,12-14H2,1-3H3.
What are the key properties of 2-(4-methylpentoxy)ethyl 4-propylbenzoate?
2-(4-methylpentoxy)ethyl 4-propylbenzoate has a molecular weight of 292.42 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentoxy)ethyl 4-propylbenzoate is sourced from PubChem (CID 140608691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).