methyl 7-(2-ethynylphenyl)hept-2-en-6-ynoate

C16H14O2 — CID 71344031

IUPACmethyl 7-(2-ethynylphenyl)hept-2-en-6-ynoate
SMILESC#Cc1ccccc1C#CCCC=CC(=O)OC
InChIInChI=1S/C16H14O2/c1-3-14-10-8-9-12-15(14)11-6-4-5-7-13-16(17)18-2/h1,7-10,12-13H,4-5H2,2H3
InChIKeyJFEBEMWOJFSKCE-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.53
Rot. Bonds3

About methyl 7-(2-ethynylphenyl)hept-2-en-6-ynoate

methyl 7-(2-ethynylphenyl)hept-2-en-6-ynoate (PubChem CID 71344031) has the molecular formula C16H14O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl 7-(2-ethynylphenyl)hept-2-en-6-ynoate.

Molecular Properties

Compound Namemethyl 7-(2-ethynylphenyl)hept-2-en-6-ynoate
PubChem CID71344031
Molecular FormulaC16H14O2
Molecular Weight238.29 g/mol
Exact Mass238.10
IUPAC Namemethyl 7-(2-ethynylphenyl)hept-2-en-6-ynoate
SMILESC#Cc1ccccc1C#CCCC=CC(=O)OC
InChIInChI=1S/C16H14O2/c1-3-14-10-8-9-12-15(14)11-6-4-5-7-13-16(17)18-2/h1,7-10,12-13H,4-5H2,2H3
InChIKeyJFEBEMWOJFSKCE-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-ethynylphenyl)hept-2-en-6-ynoate?
The IUPAC name of methyl 7-(2-ethynylphenyl)hept-2-en-6-ynoate (CID 71344031) is methyl 7-(2-ethynylphenyl)hept-2-en-6-ynoate.
What is the SMILES notation for methyl 7-(2-ethynylphenyl)hept-2-en-6-ynoate?
The canonical SMILES for methyl 7-(2-ethynylphenyl)hept-2-en-6-ynoate is C#Cc1ccccc1C#CCCC=CC(=O)OC.
What is the InChIKey of methyl 7-(2-ethynylphenyl)hept-2-en-6-ynoate?
The InChIKey is JFEBEMWOJFSKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2/c1-3-14-10-8-9-12-15(14)11-6-4-5-7-13-16(17)18-2/h1,7-10,12-13H,4-5H2,2H3.
What are the key properties of methyl 7-(2-ethynylphenyl)hept-2-en-6-ynoate?
methyl 7-(2-ethynylphenyl)hept-2-en-6-ynoate has a molecular weight of 238.29 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-ethynylphenyl)hept-2-en-6-ynoate is sourced from PubChem (CID 71344031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).