methyl 2-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)acetate

C10H13FO2 — CID 90248693

IUPACmethyl 2-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)acetate
SMILESCOC(=O)CC1=CC(F)C(C)C=C1
InChIInChI=1S/C10H13FO2/c1-7-3-4-8(5-9(7)11)6-10(12)13-2/h3-5,7,9H,6H2,1-2H3
InChIKeyHWZNPYDYDUJZER-UHFFFAOYSA-N
MW184.21 g/mol
LogP2.02
Rot. Bonds2

About methyl 2-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)acetate

methyl 2-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)acetate (PubChem CID 90248693) has the molecular formula C10H13FO2 and a molecular weight of 184.21 g/mol. Its IUPAC name is methyl 2-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)acetate
PubChem CID90248693
Molecular FormulaC10H13FO2
Molecular Weight184.21 g/mol
Exact Mass184.09
IUPAC Namemethyl 2-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)acetate
SMILESCOC(=O)CC1=CC(F)C(C)C=C1
InChIInChI=1S/C10H13FO2/c1-7-3-4-8(5-9(7)11)6-10(12)13-2/h3-5,7,9H,6H2,1-2H3
InChIKeyHWZNPYDYDUJZER-UHFFFAOYSA-N
XLogP2.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 2-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)acetate 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-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)acetate?
The IUPAC name of methyl 2-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)acetate (CID 90248693) is methyl 2-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)acetate.
What is the SMILES notation for methyl 2-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)acetate?
The canonical SMILES for methyl 2-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)acetate is COC(=O)CC1=CC(F)C(C)C=C1.
What is the InChIKey of methyl 2-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)acetate?
The InChIKey is HWZNPYDYDUJZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO2/c1-7-3-4-8(5-9(7)11)6-10(12)13-2/h3-5,7,9H,6H2,1-2H3.
What are the key properties of methyl 2-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)acetate?
methyl 2-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)acetate has a molecular weight of 184.21 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoro-4-methylcyclohexa-1,5-dien-1-yl)acetate is sourced from PubChem (CID 90248693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).