octan-2-yl 2-methylprop-2-enoate

C12H22O2 — CID 3017445

IUPACoctan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CCCCCC
InChIInChI=1S/C12H22O2/c1-5-6-7-8-9-11(4)14-12(13)10(2)3/h11H,2,5-9H2,1,3-4H3
InChIKeyKUZUWYWVINGZKL-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.46
Rot. Bonds7

About octan-2-yl 2-methylprop-2-enoate

octan-2-yl 2-methylprop-2-enoate (PubChem CID 3017445) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is octan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameoctan-2-yl 2-methylprop-2-enoate
PubChem CID3017445
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameoctan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CCCCCC
InChIInChI=1S/C12H22O2/c1-5-6-7-8-9-11(4)14-12(13)10(2)3/h11H,2,5-9H2,1,3-4H3
InChIKeyKUZUWYWVINGZKL-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.46
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 octan-2-yl 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 octan-2-yl 2-methylprop-2-enoate?
The IUPAC name of octan-2-yl 2-methylprop-2-enoate (CID 3017445) is octan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for octan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for octan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)CCCCCC.
What is the InChIKey of octan-2-yl 2-methylprop-2-enoate?
The InChIKey is KUZUWYWVINGZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-6-7-8-9-11(4)14-12(13)10(2)3/h11H,2,5-9H2,1,3-4H3.
What are the key properties of octan-2-yl 2-methylprop-2-enoate?
octan-2-yl 2-methylprop-2-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 3017445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).