1-methyl-4-[6-methyl-5-(2-methyl-3-prop-2-enylcyclopropen-1-yl)cyclohexa-1,5-dien-1-yl]benzene

C21H24 — CID 144661401

IUPAC1-methyl-4-[6-methyl-5-(2-methyl-3-prop-2-enylcyclopropen-1-yl)cyclohexa-1,5-dien-1-yl]benzene
SMILESC=CCC1C(C)=C1C1=C(C)C(c2ccc(C)cc2)=CCC1
InChIInChI=1S/C21H24/c1-5-7-19-16(4)21(19)20-9-6-8-18(15(20)3)17-12-10-14(2)11-13-17/h5,8,10-13,19H,1,6-7,9H2,2-4H3
InChIKeyQXULRKFKQOBXBX-UHFFFAOYSA-N
MW276.42 g/mol
LogP6.01
Rot. Bonds4

About 1-methyl-4-[6-methyl-5-(2-methyl-3-prop-2-enylcyclopropen-1-yl)cyclohexa-1,5-dien-1-yl]benzene

1-methyl-4-[6-methyl-5-(2-methyl-3-prop-2-enylcyclopropen-1-yl)cyclohexa-1,5-dien-1-yl]benzene (PubChem CID 144661401) has the molecular formula C21H24 and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-methyl-4-[6-methyl-5-(2-methyl-3-prop-2-enylcyclopropen-1-yl)cyclohexa-1,5-dien-1-yl]benzene.

Molecular Properties

Compound Name1-methyl-4-[6-methyl-5-(2-methyl-3-prop-2-enylcyclopropen-1-yl)cyclohexa-1,5-dien-1-yl]benzene
PubChem CID144661401
Molecular FormulaC21H24
Molecular Weight276.42 g/mol
Exact Mass276.19
IUPAC Name1-methyl-4-[6-methyl-5-(2-methyl-3-prop-2-enylcyclopropen-1-yl)cyclohexa-1,5-dien-1-yl]benzene
SMILESC=CCC1C(C)=C1C1=C(C)C(c2ccc(C)cc2)=CCC1
InChIInChI=1S/C21H24/c1-5-7-19-16(4)21(19)20-9-6-8-18(15(20)3)17-12-10-14(2)11-13-17/h5,8,10-13,19H,1,6-7,9H2,2-4H3
InChIKeyQXULRKFKQOBXBX-UHFFFAOYSA-N
XLogP6.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-6-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]-4-methylbenzene
CID 173123090
6-[6-methyl-5-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]quinoline
CID 173119275
1-[4-(cyclopenten-1-yl)-5-prop-2-enylcyclopenten-1-yl]-4-methylbenzene
CID 143117324
1-(cyclobuten-1-ylmethyl)-4-methylbenzene
CID 57287069
butane;1-(cyclobuten-1-yl)-4-methylbenzene;ethane
CID 145163186
2,3-bis(ethenyl)-1-ethyl-7-methyl-4,5-dihydro-1H-indene
CID 144613775
2-(4-methylphenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline
CID 134951940
3-(4-methylphenyl)-4,5-dihydro-1H-indene
CID 57241660
1-but-3-enyl-4-(cyclobuten-1-yl)benzene
CID 57022905
1-prop-2-enyl-4-(4-prop-2-enylcyclohexen-1-yl)benzene
CID 173491346
methane;1-methyl-4-prop-2-enylbenzene
CID 165001357
3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene
CID 20579561

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[6-methyl-5-(2-methyl-3-prop-2-enylcyclopropen-1-yl)cyclohexa-1,5-dien-1-yl]benzene?
The IUPAC name of 1-methyl-4-[6-methyl-5-(2-methyl-3-prop-2-enylcyclopropen-1-yl)cyclohexa-1,5-dien-1-yl]benzene (CID 144661401) is 1-methyl-4-[6-methyl-5-(2-methyl-3-prop-2-enylcyclopropen-1-yl)cyclohexa-1,5-dien-1-yl]benzene.
What is the SMILES notation for 1-methyl-4-[6-methyl-5-(2-methyl-3-prop-2-enylcyclopropen-1-yl)cyclohexa-1,5-dien-1-yl]benzene?
The canonical SMILES for 1-methyl-4-[6-methyl-5-(2-methyl-3-prop-2-enylcyclopropen-1-yl)cyclohexa-1,5-dien-1-yl]benzene is C=CCC1C(C)=C1C1=C(C)C(c2ccc(C)cc2)=CCC1.
What is the InChIKey of 1-methyl-4-[6-methyl-5-(2-methyl-3-prop-2-enylcyclopropen-1-yl)cyclohexa-1,5-dien-1-yl]benzene?
The InChIKey is QXULRKFKQOBXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24/c1-5-7-19-16(4)21(19)20-9-6-8-18(15(20)3)17-12-10-14(2)11-13-17/h5,8,10-13,19H,1,6-7,9H2,2-4H3.
What are the key properties of 1-methyl-4-[6-methyl-5-(2-methyl-3-prop-2-enylcyclopropen-1-yl)cyclohexa-1,5-dien-1-yl]benzene?
1-methyl-4-[6-methyl-5-(2-methyl-3-prop-2-enylcyclopropen-1-yl)cyclohexa-1,5-dien-1-yl]benzene has a molecular weight of 276.42 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[6-methyl-5-(2-methyl-3-prop-2-enylcyclopropen-1-yl)cyclohexa-1,5-dien-1-yl]benzene is sourced from PubChem (CID 144661401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).