(5-methylcyclohexa-1,5-dien-1-yl)methyl 2-methylpropanoate

C12H18O2 — CID 89129322

IUPAC(5-methylcyclohexa-1,5-dien-1-yl)methyl 2-methylpropanoate
SMILESCC1=CC(COC(=O)C(C)C)=CCC1
InChIInChI=1S/C12H18O2/c1-9(2)12(13)14-8-11-6-4-5-10(3)7-11/h6-7,9H,4-5,8H2,1-3H3
InChIKeyCUKUJVCJOJLNSD-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds3

About (5-methylcyclohexa-1,5-dien-1-yl)methyl 2-methylpropanoate

(5-methylcyclohexa-1,5-dien-1-yl)methyl 2-methylpropanoate (PubChem CID 89129322) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (5-methylcyclohexa-1,5-dien-1-yl)methyl 2-methylpropanoate.

Molecular Properties

Compound Name(5-methylcyclohexa-1,5-dien-1-yl)methyl 2-methylpropanoate
PubChem CID89129322
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(5-methylcyclohexa-1,5-dien-1-yl)methyl 2-methylpropanoate
SMILESCC1=CC(COC(=O)C(C)C)=CCC1
InChIInChI=1S/C12H18O2/c1-9(2)12(13)14-8-11-6-4-5-10(3)7-11/h6-7,9H,4-5,8H2,1-3H3
InChIKeyCUKUJVCJOJLNSD-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-methylcyclohexa-1,5-dien-1-yl)methyl 2-methylpropanoate?
The IUPAC name of (5-methylcyclohexa-1,5-dien-1-yl)methyl 2-methylpropanoate (CID 89129322) is (5-methylcyclohexa-1,5-dien-1-yl)methyl 2-methylpropanoate.
What is the SMILES notation for (5-methylcyclohexa-1,5-dien-1-yl)methyl 2-methylpropanoate?
The canonical SMILES for (5-methylcyclohexa-1,5-dien-1-yl)methyl 2-methylpropanoate is CC1=CC(COC(=O)C(C)C)=CCC1.
What is the InChIKey of (5-methylcyclohexa-1,5-dien-1-yl)methyl 2-methylpropanoate?
The InChIKey is CUKUJVCJOJLNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(2)12(13)14-8-11-6-4-5-10(3)7-11/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of (5-methylcyclohexa-1,5-dien-1-yl)methyl 2-methylpropanoate?
(5-methylcyclohexa-1,5-dien-1-yl)methyl 2-methylpropanoate has a molecular weight of 194.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylcyclohexa-1,5-dien-1-yl)methyl 2-methylpropanoate is sourced from PubChem (CID 89129322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).