[1-(5-methylcyclohexa-1,3-dien-1-yl)-2-prop-1-enylpent-2-en-4-ynyl]benzene

C21H22 — CID 91512165

IUPAC[1-(5-methylcyclohexa-1,3-dien-1-yl)-2-prop-1-enylpent-2-en-4-ynyl]benzene
SMILESC#CC=C(C=CC)C(C1=CC=CC(C)C1)c1ccccc1
InChIInChI=1S/C21H22/c1-4-10-18(11-5-2)21(19-13-7-6-8-14-19)20-15-9-12-17(3)16-20/h1,5-15,17,21H,16H2,2-3H3
InChIKeyQDNAOMMXGOYAPA-UHFFFAOYSA-N
MW274.41 g/mol
LogP5.43
Rot. Bonds4

About [1-(5-methylcyclohexa-1,3-dien-1-yl)-2-prop-1-enylpent-2-en-4-ynyl]benzene

[1-(5-methylcyclohexa-1,3-dien-1-yl)-2-prop-1-enylpent-2-en-4-ynyl]benzene (PubChem CID 91512165) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is [1-(5-methylcyclohexa-1,3-dien-1-yl)-2-prop-1-enylpent-2-en-4-ynyl]benzene.

Molecular Properties

Compound Name[1-(5-methylcyclohexa-1,3-dien-1-yl)-2-prop-1-enylpent-2-en-4-ynyl]benzene
PubChem CID91512165
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Name[1-(5-methylcyclohexa-1,3-dien-1-yl)-2-prop-1-enylpent-2-en-4-ynyl]benzene
SMILESC#CC=C(C=CC)C(C1=CC=CC(C)C1)c1ccccc1
InChIInChI=1S/C21H22/c1-4-10-18(11-5-2)21(19-13-7-6-8-14-19)20-15-9-12-17(3)16-20/h1,5-15,17,21H,16H2,2-3H3
InChIKeyQDNAOMMXGOYAPA-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(5-methylcyclohexa-1,3-dien-1-yl)-2-prop-1-enylpent-2-en-4-ynyl]benzene?
The IUPAC name of [1-(5-methylcyclohexa-1,3-dien-1-yl)-2-prop-1-enylpent-2-en-4-ynyl]benzene (CID 91512165) is [1-(5-methylcyclohexa-1,3-dien-1-yl)-2-prop-1-enylpent-2-en-4-ynyl]benzene.
What is the SMILES notation for [1-(5-methylcyclohexa-1,3-dien-1-yl)-2-prop-1-enylpent-2-en-4-ynyl]benzene?
The canonical SMILES for [1-(5-methylcyclohexa-1,3-dien-1-yl)-2-prop-1-enylpent-2-en-4-ynyl]benzene is C#CC=C(C=CC)C(C1=CC=CC(C)C1)c1ccccc1.
What is the InChIKey of [1-(5-methylcyclohexa-1,3-dien-1-yl)-2-prop-1-enylpent-2-en-4-ynyl]benzene?
The InChIKey is QDNAOMMXGOYAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22/c1-4-10-18(11-5-2)21(19-13-7-6-8-14-19)20-15-9-12-17(3)16-20/h1,5-15,17,21H,16H2,2-3H3.
What are the key properties of [1-(5-methylcyclohexa-1,3-dien-1-yl)-2-prop-1-enylpent-2-en-4-ynyl]benzene?
[1-(5-methylcyclohexa-1,3-dien-1-yl)-2-prop-1-enylpent-2-en-4-ynyl]benzene has a molecular weight of 274.41 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-methylcyclohexa-1,3-dien-1-yl)-2-prop-1-enylpent-2-en-4-ynyl]benzene is sourced from PubChem (CID 91512165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).