14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate

C22H42O3 — CID 166506035

IUPAC14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCOC(C)(C)C
InChIInChI=1S/C22H42O3/c1-20(2)21(23)24-18-16-14-12-10-8-6-7-9-11-13-15-17-19-25-22(3,4)5/h1,6-19H2,2-5H3
InChIKeyFQEBQRUCXDCCGM-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.60
Rot. Bonds16

About 14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate

14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate (PubChem CID 166506035) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is 14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate
PubChem CID166506035
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCOC(C)(C)C
InChIInChI=1S/C22H42O3/c1-20(2)21(23)24-18-16-14-12-10-8-6-7-9-11-13-15-17-19-25-22(3,4)5/h1,6-19H2,2-5H3
InChIKeyFQEBQRUCXDCCGM-UHFFFAOYSA-N
XLogP6.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate?
The IUPAC name of 14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate (CID 166506035) is 14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate.
What is the SMILES notation for 14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate?
The canonical SMILES for 14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCCCCOC(C)(C)C.
What is the InChIKey of 14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate?
The InChIKey is FQEBQRUCXDCCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3/c1-20(2)21(23)24-18-16-14-12-10-8-6-7-9-11-13-15-17-19-25-22(3,4)5/h1,6-19H2,2-5H3.
What are the key properties of 14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate?
14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate has a molecular weight of 354.58 g/mol, XLogP of 6.60, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate is sourced from PubChem (CID 166506035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).