methyl 2-ethenyl-5-methylhexanoate

C10H18O2 — CID 87754835

IUPACmethyl 2-ethenyl-5-methylhexanoate
SMILESC=CC(CCC(C)C)C(=O)OC
InChIInChI=1S/C10H18O2/c1-5-9(10(11)12-4)7-6-8(2)3/h5,8-9H,1,6-7H2,2-4H3
InChIKeyGYVUSBVRNLCZRF-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.40
Rot. Bonds5

About methyl 2-ethenyl-5-methylhexanoate

methyl 2-ethenyl-5-methylhexanoate (PubChem CID 87754835) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is methyl 2-ethenyl-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 2-ethenyl-5-methylhexanoate
PubChem CID87754835
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namemethyl 2-ethenyl-5-methylhexanoate
SMILESC=CC(CCC(C)C)C(=O)OC
InChIInChI=1S/C10H18O2/c1-5-9(10(11)12-4)7-6-8(2)3/h5,8-9H,1,6-7H2,2-4H3
InChIKeyGYVUSBVRNLCZRF-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-ethenyl-5-methylhexanoate 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 methyl 2-ethenyl-5-methylhexanoate?
The IUPAC name of methyl 2-ethenyl-5-methylhexanoate (CID 87754835) is methyl 2-ethenyl-5-methylhexanoate.
What is the SMILES notation for methyl 2-ethenyl-5-methylhexanoate?
The canonical SMILES for methyl 2-ethenyl-5-methylhexanoate is C=CC(CCC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-ethenyl-5-methylhexanoate?
The InChIKey is GYVUSBVRNLCZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-9(10(11)12-4)7-6-8(2)3/h5,8-9H,1,6-7H2,2-4H3.
What are the key properties of methyl 2-ethenyl-5-methylhexanoate?
methyl 2-ethenyl-5-methylhexanoate has a molecular weight of 170.25 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethenyl-5-methylhexanoate is sourced from PubChem (CID 87754835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).