methyl 4-methoxy-2-(4-methylpent-1-ynyl)benzoate

C15H18O3 — CID 68534814

IUPACmethyl 4-methoxy-2-(4-methylpent-1-ynyl)benzoate
SMILESCOC(=O)c1ccc(OC)cc1C#CCC(C)C
InChIInChI=1S/C15H18O3/c1-11(2)6-5-7-12-10-13(17-3)8-9-14(12)15(16)18-4/h8-11H,6H2,1-4H3
InChIKeyDEKWTIXRDZNZMF-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.88
Rot. Bonds3

About methyl 4-methoxy-2-(4-methylpent-1-ynyl)benzoate

methyl 4-methoxy-2-(4-methylpent-1-ynyl)benzoate (PubChem CID 68534814) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl 4-methoxy-2-(4-methylpent-1-ynyl)benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-2-(4-methylpent-1-ynyl)benzoate
PubChem CID68534814
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namemethyl 4-methoxy-2-(4-methylpent-1-ynyl)benzoate
SMILESCOC(=O)c1ccc(OC)cc1C#CCC(C)C
InChIInChI=1S/C15H18O3/c1-11(2)6-5-7-12-10-13(17-3)8-9-14(12)15(16)18-4/h8-11H,6H2,1-4H3
InChIKeyDEKWTIXRDZNZMF-UHFFFAOYSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533
methyl 4-(3-aminopropanoyloxy)-2-(3-aminoprop-1-ynyl)benzoate
CID 172548927
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986
methyl 4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate
CID 71490434
methyl 2-ethyl-5-methoxybenzoate
CID 89096132
dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate
CID 155584054
diphenyl 4-methoxybenzene-1,2-dicarboxylate
CID 21306237
methyl 4-formyl-2-pent-1-ynylbenzoate
CID 57443310
dimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate
CID 155584738
2-hex-1-ynyl-4-methoxy-1-(2-methyl-1-propan-2-ylsulfanyloxyprop-1-enyl)benzene
CID 118971978
methyl 2-amino-5-methoxybenzoate
CID 13052275
2-(2-methylpropoxy)ethyl 2-fluoro-4-methoxybenzoate
CID 106450495

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-2-(4-methylpent-1-ynyl)benzoate?
The IUPAC name of methyl 4-methoxy-2-(4-methylpent-1-ynyl)benzoate (CID 68534814) is methyl 4-methoxy-2-(4-methylpent-1-ynyl)benzoate.
What is the SMILES notation for methyl 4-methoxy-2-(4-methylpent-1-ynyl)benzoate?
The canonical SMILES for methyl 4-methoxy-2-(4-methylpent-1-ynyl)benzoate is COC(=O)c1ccc(OC)cc1C#CCC(C)C.
What is the InChIKey of methyl 4-methoxy-2-(4-methylpent-1-ynyl)benzoate?
The InChIKey is DEKWTIXRDZNZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-11(2)6-5-7-12-10-13(17-3)8-9-14(12)15(16)18-4/h8-11H,6H2,1-4H3.
What are the key properties of methyl 4-methoxy-2-(4-methylpent-1-ynyl)benzoate?
methyl 4-methoxy-2-(4-methylpent-1-ynyl)benzoate has a molecular weight of 246.31 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-2-(4-methylpent-1-ynyl)benzoate is sourced from PubChem (CID 68534814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).