ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate

C11H18O2 — CID 142945480

IUPACethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCC.COC(=O)C1=CC=C(C)CC1
InChIInChI=1S/C9H12O2.C2H6/c1-7-3-5-8(6-4-7)9(10)11-2;1-2/h3,5H,4,6H2,1-2H3;1-2H3
InChIKeyXGJISINYLODZDO-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds1

About ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate

ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 142945480) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID142945480
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nameethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCC.COC(=O)C1=CC=C(C)CC1
InChIInChI=1S/C9H12O2.C2H6/c1-7-3-5-8(6-4-7)9(10)11-2;1-2/h3,5H,4,6H2,1-2H3;1-2H3
InChIKeyXGJISINYLODZDO-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate (CID 142945480) is ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate is CC.COC(=O)C1=CC=C(C)CC1.
What is the InChIKey of ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is XGJISINYLODZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.C2H6/c1-7-3-5-8(6-4-7)9(10)11-2;1-2/h3,5H,4,6H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate?
ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 142945480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).