ethyl 2-(3-ethenylideneoct-1-ynyl)benzoate

C19H22O2 — CID 23584847

IUPACethyl 2-(3-ethenylideneoct-1-ynyl)benzoate
SMILESC=C=C(C#Cc1ccccc1C(=O)OCC)CCCCC
InChIInChI=1S/C19H22O2/c1-4-7-8-11-16(5-2)14-15-17-12-9-10-13-18(17)19(20)21-6-3/h9-10,12-13H,2,4,6-8,11H2,1,3H3
InChIKeyBVKWNESYXBXAPR-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.51
Rot. Bonds6

About ethyl 2-(3-ethenylideneoct-1-ynyl)benzoate

ethyl 2-(3-ethenylideneoct-1-ynyl)benzoate (PubChem CID 23584847) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is ethyl 2-(3-ethenylideneoct-1-ynyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(3-ethenylideneoct-1-ynyl)benzoate
PubChem CID23584847
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Nameethyl 2-(3-ethenylideneoct-1-ynyl)benzoate
SMILESC=C=C(C#Cc1ccccc1C(=O)OCC)CCCCC
InChIInChI=1S/C19H22O2/c1-4-7-8-11-16(5-2)14-15-17-12-9-10-13-18(17)19(20)21-6-3/h9-10,12-13H,2,4,6-8,11H2,1,3H3
InChIKeyBVKWNESYXBXAPR-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethenylideneoct-1-ynyl)-2-methylbenzene
CID 102323679
acetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid
CID 70257959
ethyl 2-ethynylbenzoate
CID 11816148
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
1-(3-ethenylideneoct-1-ynyl)-4-methoxybenzene
CID 102323677
butylphosphane;diethyl benzene-1,2-dicarboxylate
CID 160516676
butyl 2-cyanobenzoate
CID 67812258
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
ethyl 2-hexadec-1-enylbenzoate
CID 57037855
2-octanoylbenzonitrile
CID 141041732
2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate
CID 91719806

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethenylideneoct-1-ynyl)benzoate?
The IUPAC name of ethyl 2-(3-ethenylideneoct-1-ynyl)benzoate (CID 23584847) is ethyl 2-(3-ethenylideneoct-1-ynyl)benzoate.
What is the SMILES notation for ethyl 2-(3-ethenylideneoct-1-ynyl)benzoate?
The canonical SMILES for ethyl 2-(3-ethenylideneoct-1-ynyl)benzoate is C=C=C(C#Cc1ccccc1C(=O)OCC)CCCCC.
What is the InChIKey of ethyl 2-(3-ethenylideneoct-1-ynyl)benzoate?
The InChIKey is BVKWNESYXBXAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-4-7-8-11-16(5-2)14-15-17-12-9-10-13-18(17)19(20)21-6-3/h9-10,12-13H,2,4,6-8,11H2,1,3H3.
What are the key properties of ethyl 2-(3-ethenylideneoct-1-ynyl)benzoate?
ethyl 2-(3-ethenylideneoct-1-ynyl)benzoate has a molecular weight of 282.38 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethenylideneoct-1-ynyl)benzoate is sourced from PubChem (CID 23584847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).