methyl 2-(5-prop-2-enoxypent-1-ynyl)benzoate

C16H18O3 — CID 10244237

IUPACmethyl 2-(5-prop-2-enoxypent-1-ynyl)benzoate
SMILESC=CCOCCCC#Cc1ccccc1C(=O)OC
InChIInChI=1S/C16H18O3/c1-3-12-19-13-8-4-5-9-14-10-6-7-11-15(14)16(17)18-2/h3,6-7,10-11H,1,4,8,12-13H2,2H3
InChIKeyZWWRAOWLKCKVLX-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.81
Rot. Bonds6

About methyl 2-(5-prop-2-enoxypent-1-ynyl)benzoate

methyl 2-(5-prop-2-enoxypent-1-ynyl)benzoate (PubChem CID 10244237) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 2-(5-prop-2-enoxypent-1-ynyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(5-prop-2-enoxypent-1-ynyl)benzoate
PubChem CID10244237
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Namemethyl 2-(5-prop-2-enoxypent-1-ynyl)benzoate
SMILESC=CCOCCCC#Cc1ccccc1C(=O)OC
InChIInChI=1S/C16H18O3/c1-3-12-19-13-8-4-5-9-14-10-6-7-11-15(14)16(17)18-2/h3,6-7,10-11H,1,4,8,12-13H2,2H3
InChIKeyZWWRAOWLKCKVLX-UHFFFAOYSA-N
XLogP2.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-(4-prop-2-enoxybutoxymethyl)benzoate
CID 145437949
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methyl 2-(5,5,6,6,7,7,8,8,8-nonafluorooct-1-ynyl)benzoate
CID 153324368
[(E)-4-phenylbut-2-enyl] 2-hex-1-ynylbenzoate
CID 139261689
methyl 2-(3-fluorooct-1-ynyl)benzoate
CID 145311034
methyl 2-(2-cyclohexylethynyl)benzoate
CID 50900175
2-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzamide
CID 60815475
prop-2-enyl 2-(2-trimethylsilyloxyethynyl)benzoate
CID 153321032
2-pent-1-ynylbenzoic acid
CID 10419975
2-hex-1-ynylbenzoyl chloride
CID 10727684
1-(2-hept-1-ynylphenyl)buta-2,3-dien-1-one
CID 25257766
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-prop-2-enoxypent-1-ynyl)benzoate?
The IUPAC name of methyl 2-(5-prop-2-enoxypent-1-ynyl)benzoate (CID 10244237) is methyl 2-(5-prop-2-enoxypent-1-ynyl)benzoate.
What is the SMILES notation for methyl 2-(5-prop-2-enoxypent-1-ynyl)benzoate?
The canonical SMILES for methyl 2-(5-prop-2-enoxypent-1-ynyl)benzoate is C=CCOCCCC#Cc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(5-prop-2-enoxypent-1-ynyl)benzoate?
The InChIKey is ZWWRAOWLKCKVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-3-12-19-13-8-4-5-9-14-10-6-7-11-15(14)16(17)18-2/h3,6-7,10-11H,1,4,8,12-13H2,2H3.
What are the key properties of methyl 2-(5-prop-2-enoxypent-1-ynyl)benzoate?
methyl 2-(5-prop-2-enoxypent-1-ynyl)benzoate has a molecular weight of 258.32 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-prop-2-enoxypent-1-ynyl)benzoate is sourced from PubChem (CID 10244237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).