methyl 4-[3-(methoxymethyl)pent-1-ynyl]benzoate

C15H18O3 — CID 171072420

IUPACmethyl 4-[3-(methoxymethyl)pent-1-ynyl]benzoate
SMILESCCC(C#Cc1ccc(C(=O)OC)cc1)COC
InChIInChI=1S/C15H18O3/c1-4-12(11-17-2)5-6-13-7-9-14(10-8-13)15(16)18-3/h7-10,12H,4,11H2,1-3H3
InChIKeyMWAZCGQLGAGRIO-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.50
Rot. Bonds4

About methyl 4-[3-(methoxymethyl)pent-1-ynyl]benzoate

methyl 4-[3-(methoxymethyl)pent-1-ynyl]benzoate (PubChem CID 171072420) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl 4-[3-(methoxymethyl)pent-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(methoxymethyl)pent-1-ynyl]benzoate
PubChem CID171072420
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namemethyl 4-[3-(methoxymethyl)pent-1-ynyl]benzoate
SMILESCCC(C#Cc1ccc(C(=O)OC)cc1)COC
InChIInChI=1S/C15H18O3/c1-4-12(11-17-2)5-6-13-7-9-14(10-8-13)15(16)18-3/h7-10,12H,4,11H2,1-3H3
InChIKeyMWAZCGQLGAGRIO-UHFFFAOYSA-N
XLogP2.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(methoxymethyl)pent-1-ynyl]benzoate?
The IUPAC name of methyl 4-[3-(methoxymethyl)pent-1-ynyl]benzoate (CID 171072420) is methyl 4-[3-(methoxymethyl)pent-1-ynyl]benzoate.
What is the SMILES notation for methyl 4-[3-(methoxymethyl)pent-1-ynyl]benzoate?
The canonical SMILES for methyl 4-[3-(methoxymethyl)pent-1-ynyl]benzoate is CCC(C#Cc1ccc(C(=O)OC)cc1)COC.
What is the InChIKey of methyl 4-[3-(methoxymethyl)pent-1-ynyl]benzoate?
The InChIKey is MWAZCGQLGAGRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-4-12(11-17-2)5-6-13-7-9-14(10-8-13)15(16)18-3/h7-10,12H,4,11H2,1-3H3.
What are the key properties of methyl 4-[3-(methoxymethyl)pent-1-ynyl]benzoate?
methyl 4-[3-(methoxymethyl)pent-1-ynyl]benzoate has a molecular weight of 246.31 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(methoxymethyl)pent-1-ynyl]benzoate is sourced from PubChem (CID 171072420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).