methyl 3-[5-methyl-3-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]propanoate

C15H24O2 — CID 138725199

IUPACmethyl 3-[5-methyl-3-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]propanoate
SMILESCOC(=O)CCC1=CC(CC(C)C)=CC(C)C1
InChIInChI=1S/C15H24O2/c1-11(2)7-14-9-12(3)8-13(10-14)5-6-15(16)17-4/h9-12H,5-8H2,1-4H3
InChIKeyFAWWFZZHQVFZSW-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.88
Rot. Bonds5

About methyl 3-[5-methyl-3-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]propanoate

methyl 3-[5-methyl-3-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]propanoate (PubChem CID 138725199) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is methyl 3-[5-methyl-3-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-methyl-3-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]propanoate
PubChem CID138725199
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Namemethyl 3-[5-methyl-3-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]propanoate
SMILESCOC(=O)CCC1=CC(CC(C)C)=CC(C)C1
InChIInChI=1S/C15H24O2/c1-11(2)7-14-9-12(3)8-13(10-14)5-6-15(16)17-4/h9-12H,5-8H2,1-4H3
InChIKeyFAWWFZZHQVFZSW-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-methyl-3-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]propanoate?
The IUPAC name of methyl 3-[5-methyl-3-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]propanoate (CID 138725199) is methyl 3-[5-methyl-3-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]propanoate.
What is the SMILES notation for methyl 3-[5-methyl-3-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]propanoate?
The canonical SMILES for methyl 3-[5-methyl-3-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]propanoate is COC(=O)CCC1=CC(CC(C)C)=CC(C)C1.
What is the InChIKey of methyl 3-[5-methyl-3-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]propanoate?
The InChIKey is FAWWFZZHQVFZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-11(2)7-14-9-12(3)8-13(10-14)5-6-15(16)17-4/h9-12H,5-8H2,1-4H3.
What are the key properties of methyl 3-[5-methyl-3-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]propanoate?
methyl 3-[5-methyl-3-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]propanoate has a molecular weight of 236.35 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-methyl-3-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]propanoate is sourced from PubChem (CID 138725199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).