5-methylidene-2-(2-phenylethynyl)oxocane

C16H18O — CID 11447478

IUPAC5-methylidene-2-(2-phenylethynyl)oxocane
SMILESC=C1CCCOC(C#Cc2ccccc2)CC1
InChIInChI=1S/C16H18O/c1-14-6-5-13-17-16(11-9-14)12-10-15-7-3-2-4-8-15/h2-4,7-8,16H,1,5-6,9,11,13H2
InChIKeyKBPLXLCFRAYJIF-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.55
Rot. Bonds

About 5-methylidene-2-(2-phenylethynyl)oxocane

5-methylidene-2-(2-phenylethynyl)oxocane (PubChem CID 11447478) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is 5-methylidene-2-(2-phenylethynyl)oxocane.

Molecular Properties

Compound Name5-methylidene-2-(2-phenylethynyl)oxocane
PubChem CID11447478
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name5-methylidene-2-(2-phenylethynyl)oxocane
SMILESC=C1CCCOC(C#Cc2ccccc2)CC1
InChIInChI=1S/C16H18O/c1-14-6-5-13-17-16(11-9-14)12-10-15-7-3-2-4-8-15/h2-4,7-8,16H,1,5-6,9,11,13H2
InChIKeyKBPLXLCFRAYJIF-UHFFFAOYSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Phenylpropyl)tetrahydrofuran
CID 62490
2-(2-Phenylethyl)oxirane
CID 135955
Benzene, [2-(cyclohexyloxy)ethyl]-
CID 166527
Butyl phenethyl ether
CID 79240
Benzene, [2-(1-methylethoxy)ethyl]-
CID 106442
(3-Ethoxypropyl)benzene
CID 79929
Benzene, [2-(cyclopentyloxy)ethyl]-
CID 15875394
Benzene, (2-(1,1-dimethylethoxy)ethyl)-
CID 76884
Benzene, (3-propoxypropyl)-
CID 84329
1-Methoxy-3-phenylpropane
CID 576410
(2-(Pentyloxy)ethyl)benzene
CID 3022447
Bis-(3-phenylpropyl)-ether
CID 345938

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-2-(2-phenylethynyl)oxocane?
The IUPAC name of 5-methylidene-2-(2-phenylethynyl)oxocane (CID 11447478) is 5-methylidene-2-(2-phenylethynyl)oxocane.
What is the SMILES notation for 5-methylidene-2-(2-phenylethynyl)oxocane?
The canonical SMILES for 5-methylidene-2-(2-phenylethynyl)oxocane is C=C1CCCOC(C#Cc2ccccc2)CC1.
What is the InChIKey of 5-methylidene-2-(2-phenylethynyl)oxocane?
The InChIKey is KBPLXLCFRAYJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O/c1-14-6-5-13-17-16(11-9-14)12-10-15-7-3-2-4-8-15/h2-4,7-8,16H,1,5-6,9,11,13H2.
What are the key properties of 5-methylidene-2-(2-phenylethynyl)oxocane?
5-methylidene-2-(2-phenylethynyl)oxocane has a molecular weight of 226.32 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-2-(2-phenylethynyl)oxocane is sourced from PubChem (CID 11447478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).