1-[2-(4-methoxyphenyl)ethynyl]-1-prop-2-enylcyclooctane

C20H26O — CID 166437073

IUPAC1-[2-(4-methoxyphenyl)ethynyl]-1-prop-2-enylcyclooctane
SMILESC=CCC1(C#Cc2ccc(OC)cc2)CCCCCCC1
InChIInChI=1S/C20H26O/c1-3-14-20(15-7-5-4-6-8-16-20)17-13-18-9-11-19(21-2)12-10-18/h3,9-12H,1,4-8,14-16H2,2H3
InChIKeyVJJDHBOBVODEIF-UHFFFAOYSA-N
MW282.43 g/mol
LogP5.35
Rot. Bonds3

About 1-[2-(4-methoxyphenyl)ethynyl]-1-prop-2-enylcyclooctane

1-[2-(4-methoxyphenyl)ethynyl]-1-prop-2-enylcyclooctane (PubChem CID 166437073) has the molecular formula C20H26O and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethynyl]-1-prop-2-enylcyclooctane.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethynyl]-1-prop-2-enylcyclooctane
PubChem CID166437073
Molecular FormulaC20H26O
Molecular Weight282.43 g/mol
Exact Mass282.20
IUPAC Name1-[2-(4-methoxyphenyl)ethynyl]-1-prop-2-enylcyclooctane
SMILESC=CCC1(C#Cc2ccc(OC)cc2)CCCCCCC1
InChIInChI=1S/C20H26O/c1-3-14-20(15-7-5-4-6-8-16-20)17-13-18-9-11-19(21-2)12-10-18/h3,9-12H,1,4-8,14-16H2,2H3
InChIKeyVJJDHBOBVODEIF-UHFFFAOYSA-N
XLogP5.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.43
LogP ≤ 55.35
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'}

Analyze 1-[2-(4-methoxyphenyl)ethynyl]-1-prop-2-enylcyclooctane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-ethenylphenyl)ethynyl]-N-[(4-methoxyphenyl)methyl]cyclohexan-1-amine
CID 142222323
1-[1-[2-(4-methoxyphenyl)ethynyl]cyclopropyl]piperidine
CID 101456771
N-[(4-methoxyphenyl)methyl]-1-(2-phenylethynyl)cycloheptan-1-amine
CID 134835752
N-[(4-methoxyphenyl)methyl]-1-(2-phenylethynyl)cyclopentan-1-amine
CID 134835753
N-[(4-methoxyphenyl)methyl]-1-[1-[2-(4-phenylphenyl)ethynyl]cyclopropyl]methanimine
CID 135073672
1-methoxy-4-[(Z)-4-methoxybut-3-en-1-ynyl]benzene
CID 10035380
1-ethyl-4-[6-(4-methoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54570199
7-methoxy-2,2-bis(prop-2-enyl)-1,3,4,5-tetrahydro-1-benzazepine
CID 102423902
1-(3-chloroprop-1-ynyl)-4-methoxybenzene
CID 60801100
1-(4-methoxyphenyl)cyclohexane-1-carbaldehyde
CID 23587235
1-methoxy-4-[(Z)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene
CID 11737150
(2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one
CID 135043755

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethynyl]-1-prop-2-enylcyclooctane?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethynyl]-1-prop-2-enylcyclooctane (CID 166437073) is 1-[2-(4-methoxyphenyl)ethynyl]-1-prop-2-enylcyclooctane.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethynyl]-1-prop-2-enylcyclooctane?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethynyl]-1-prop-2-enylcyclooctane is C=CCC1(C#Cc2ccc(OC)cc2)CCCCCCC1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethynyl]-1-prop-2-enylcyclooctane?
The InChIKey is VJJDHBOBVODEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O/c1-3-14-20(15-7-5-4-6-8-16-20)17-13-18-9-11-19(21-2)12-10-18/h3,9-12H,1,4-8,14-16H2,2H3.
What are the key properties of 1-[2-(4-methoxyphenyl)ethynyl]-1-prop-2-enylcyclooctane?
1-[2-(4-methoxyphenyl)ethynyl]-1-prop-2-enylcyclooctane has a molecular weight of 282.43 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethynyl]-1-prop-2-enylcyclooctane is sourced from PubChem (CID 166437073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).