octyl 2-methylprop-2-enoate

C12H22O2 — CID 16542

IUPACoctyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCC
InChIInChI=1S/C12H22O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h2,4-10H2,1,3H3
InChIKeyNZIDBRBFGPQCRY-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.47
Rot. Bonds8

About octyl 2-methylprop-2-enoate

octyl 2-methylprop-2-enoate (PubChem CID 16542) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is octyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameoctyl 2-methylprop-2-enoate
PubChem CID16542
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameoctyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCC
InChIInChI=1S/C12H22O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h2,4-10H2,1,3H3
InChIKeyNZIDBRBFGPQCRY-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze octyl 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 octyl 2-methylprop-2-enoate?
The IUPAC name of octyl 2-methylprop-2-enoate (CID 16542) is octyl 2-methylprop-2-enoate.
What is the SMILES notation for octyl 2-methylprop-2-enoate?
The canonical SMILES for octyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-methylprop-2-enoate?
The InChIKey is NZIDBRBFGPQCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h2,4-10H2,1,3H3.
What are the key properties of octyl 2-methylprop-2-enoate?
octyl 2-methylprop-2-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-methylprop-2-enoate is sourced from PubChem (CID 16542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).