methyl 4-(5-methylcyclohexa-1,3-dien-1-yl)oxybutanoate

C12H18O3 — CID 71219273

IUPACmethyl 4-(5-methylcyclohexa-1,3-dien-1-yl)oxybutanoate
SMILESCOC(=O)CCCOC1=CC=CC(C)C1
InChIInChI=1S/C12H18O3/c1-10-5-3-6-11(9-10)15-8-4-7-12(13)14-2/h3,5-6,10H,4,7-9H2,1-2H3
InChIKeyBPACYDXQMCKIEF-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.44
Rot. Bonds5

About methyl 4-(5-methylcyclohexa-1,3-dien-1-yl)oxybutanoate

methyl 4-(5-methylcyclohexa-1,3-dien-1-yl)oxybutanoate (PubChem CID 71219273) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 4-(5-methylcyclohexa-1,3-dien-1-yl)oxybutanoate.

Molecular Properties

Compound Namemethyl 4-(5-methylcyclohexa-1,3-dien-1-yl)oxybutanoate
PubChem CID71219273
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 4-(5-methylcyclohexa-1,3-dien-1-yl)oxybutanoate
SMILESCOC(=O)CCCOC1=CC=CC(C)C1
InChIInChI=1S/C12H18O3/c1-10-5-3-6-11(9-10)15-8-4-7-12(13)14-2/h3,5-6,10H,4,7-9H2,1-2H3
InChIKeyBPACYDXQMCKIEF-UHFFFAOYSA-N
XLogP2.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl hexanedioate;stannane
CID 173290076
methyl 3-[1-hydroxy-5-(5-hydroxypentoxy)cyclohexa-2,4-dien-1-yl]propanoate
CID 142641323
methyl 4-methoxybutanoate
CID 542317
methyl 5-[2-(5-methoxy-5-oxopentanoyl)cyclopenta-2,4-dien-1-yl]-5-oxopentanoate
CID 174384026
methyl 4-(2,3-dimethylphenoxy)butanoate
CID 43378041
methyl 4-(cyclopropylmethoxy)butanoate
CID 43378160
methyl 4-(2-hydroxyphenoxy)butanoate
CID 71402500
ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate
CID 156857087
dimethyl pentanedioate;hydrochloride
CID 175168861
methyl 5-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-oxopentanoate
CID 147523607
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methylcyclohexa-1,3-dien-1-yl)oxybutanoate?
The IUPAC name of methyl 4-(5-methylcyclohexa-1,3-dien-1-yl)oxybutanoate (CID 71219273) is methyl 4-(5-methylcyclohexa-1,3-dien-1-yl)oxybutanoate.
What is the SMILES notation for methyl 4-(5-methylcyclohexa-1,3-dien-1-yl)oxybutanoate?
The canonical SMILES for methyl 4-(5-methylcyclohexa-1,3-dien-1-yl)oxybutanoate is COC(=O)CCCOC1=CC=CC(C)C1.
What is the InChIKey of methyl 4-(5-methylcyclohexa-1,3-dien-1-yl)oxybutanoate?
The InChIKey is BPACYDXQMCKIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-10-5-3-6-11(9-10)15-8-4-7-12(13)14-2/h3,5-6,10H,4,7-9H2,1-2H3.
What are the key properties of methyl 4-(5-methylcyclohexa-1,3-dien-1-yl)oxybutanoate?
methyl 4-(5-methylcyclohexa-1,3-dien-1-yl)oxybutanoate has a molecular weight of 210.27 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methylcyclohexa-1,3-dien-1-yl)oxybutanoate is sourced from PubChem (CID 71219273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).