methyl 5-cyclohexa-1,5-dien-1-yl-2-methylbenzoate

C15H16O2 — CID 144961062

IUPACmethyl 5-cyclohexa-1,5-dien-1-yl-2-methylbenzoate
SMILESCOC(=O)c1cc(C2=CCCC=C2)ccc1C
InChIInChI=1S/C15H16O2/c1-11-8-9-13(10-14(11)15(16)17-2)12-6-4-3-5-7-12/h4,6-10H,3,5H2,1-2H3
InChIKeyYTGHONVRHDIIDN-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.52
Rot. Bonds2

About methyl 5-cyclohexa-1,5-dien-1-yl-2-methylbenzoate

methyl 5-cyclohexa-1,5-dien-1-yl-2-methylbenzoate (PubChem CID 144961062) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 5-cyclohexa-1,5-dien-1-yl-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-cyclohexa-1,5-dien-1-yl-2-methylbenzoate
PubChem CID144961062
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Namemethyl 5-cyclohexa-1,5-dien-1-yl-2-methylbenzoate
SMILESCOC(=O)c1cc(C2=CCCC=C2)ccc1C
InChIInChI=1S/C15H16O2/c1-11-8-9-13(10-14(11)15(16)17-2)12-6-4-3-5-7-12/h4,6-10H,3,5H2,1-2H3
InChIKeyYTGHONVRHDIIDN-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclohexa-1,5-dien-1-yl-2-methylbenzoate?
The IUPAC name of methyl 5-cyclohexa-1,5-dien-1-yl-2-methylbenzoate (CID 144961062) is methyl 5-cyclohexa-1,5-dien-1-yl-2-methylbenzoate.
What is the SMILES notation for methyl 5-cyclohexa-1,5-dien-1-yl-2-methylbenzoate?
The canonical SMILES for methyl 5-cyclohexa-1,5-dien-1-yl-2-methylbenzoate is COC(=O)c1cc(C2=CCCC=C2)ccc1C.
What is the InChIKey of methyl 5-cyclohexa-1,5-dien-1-yl-2-methylbenzoate?
The InChIKey is YTGHONVRHDIIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-11-8-9-13(10-14(11)15(16)17-2)12-6-4-3-5-7-12/h4,6-10H,3,5H2,1-2H3.
What are the key properties of methyl 5-cyclohexa-1,5-dien-1-yl-2-methylbenzoate?
methyl 5-cyclohexa-1,5-dien-1-yl-2-methylbenzoate has a molecular weight of 228.29 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclohexa-1,5-dien-1-yl-2-methylbenzoate is sourced from PubChem (CID 144961062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).