2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl 2-methylpropanoate

C13H20O2 — CID 146279354

IUPAC2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCC1(C)C=CC=CC1
InChIInChI=1S/C13H20O2/c1-11(2)12(14)15-10-9-13(3)7-5-4-6-8-13/h4-7,11H,8-10H2,1-3H3
InChIKeyJMPUNQNOSZMZCA-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.10
Rot. Bonds4

About 2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl 2-methylpropanoate

2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl 2-methylpropanoate (PubChem CID 146279354) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl 2-methylpropanoate
PubChem CID146279354
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCC1(C)C=CC=CC1
InChIInChI=1S/C13H20O2/c1-11(2)12(14)15-10-9-13(3)7-5-4-6-8-13/h4-7,11H,8-10H2,1-3H3
InChIKeyJMPUNQNOSZMZCA-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl 2-methylpropanoate?
The IUPAC name of 2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl 2-methylpropanoate (CID 146279354) is 2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl 2-methylpropanoate.
What is the SMILES notation for 2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl 2-methylpropanoate?
The canonical SMILES for 2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl 2-methylpropanoate is CC(C)C(=O)OCCC1(C)C=CC=CC1.
What is the InChIKey of 2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl 2-methylpropanoate?
The InChIKey is JMPUNQNOSZMZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-11(2)12(14)15-10-9-13(3)7-5-4-6-8-13/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl 2-methylpropanoate?
2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl 2-methylpropanoate has a molecular weight of 208.30 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl 2-methylpropanoate is sourced from PubChem (CID 146279354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).