methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate

C11H16O2 — CID 123847160

IUPACmethyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(C(C)C)C1
InChIInChI=1S/C11H16O2/c1-8(2)9-5-4-6-10(7-9)11(12)13-3/h4-6,8-9H,7H2,1-3H3
InChIKeyMRDDBAXSUWRZBQ-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.32
Rot. Bonds2

About methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate

methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 123847160) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate
PubChem CID123847160
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namemethyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(C(C)C)C1
InChIInChI=1S/C11H16O2/c1-8(2)9-5-4-6-10(7-9)11(12)13-3/h4-6,8-9H,7H2,1-3H3
InChIKeyMRDDBAXSUWRZBQ-UHFFFAOYSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate 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 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate (CID 123847160) is methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=CC(C(C)C)C1.
What is the InChIKey of methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is MRDDBAXSUWRZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8(2)9-5-4-6-10(7-9)11(12)13-3/h4-6,8-9H,7H2,1-3H3.
What are the key properties of methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate?
methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 180.25 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 123847160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).