3-(5,5-dimethylhexa-1,3-dien-2-yl)-4,5,7,7-tetramethylbenzo[7]annulene

C23H30 — CID 123231380

IUPAC3-(5,5-dimethylhexa-1,3-dien-2-yl)-4,5,7,7-tetramethylbenzo[7]annulene
SMILESC=C(C=CC(C)(C)C)c1ccc2c(c1C)C(C)=CC(C)(C)C=C2
InChIInChI=1S/C23H30/c1-16(11-13-22(4,5)6)20-10-9-19-12-14-23(7,8)15-17(2)21(19)18(20)3/h9-15H,1H2,2-8H3
InChIKeyCEGGACHLEMCZCZ-UHFFFAOYSA-N
MW306.49 g/mol
LogP7.07
Rot. Bonds2

About 3-(5,5-dimethylhexa-1,3-dien-2-yl)-4,5,7,7-tetramethylbenzo[7]annulene

3-(5,5-dimethylhexa-1,3-dien-2-yl)-4,5,7,7-tetramethylbenzo[7]annulene (PubChem CID 123231380) has the molecular formula C23H30 and a molecular weight of 306.49 g/mol. Its IUPAC name is 3-(5,5-dimethylhexa-1,3-dien-2-yl)-4,5,7,7-tetramethylbenzo[7]annulene.

Molecular Properties

Compound Name3-(5,5-dimethylhexa-1,3-dien-2-yl)-4,5,7,7-tetramethylbenzo[7]annulene
PubChem CID123231380
Molecular FormulaC23H30
Molecular Weight306.49 g/mol
Exact Mass306.23
IUPAC Name3-(5,5-dimethylhexa-1,3-dien-2-yl)-4,5,7,7-tetramethylbenzo[7]annulene
SMILESC=C(C=CC(C)(C)C)c1ccc2c(c1C)C(C)=CC(C)(C)C=C2
InChIInChI=1S/C23H30/c1-16(11-13-22(4,5)6)20-10-9-19-12-14-23(7,8)15-17(2)21(19)18(20)3/h9-15H,1H2,2-8H3
InChIKeyCEGGACHLEMCZCZ-UHFFFAOYSA-N
XLogP7.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 142083821
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[(3Z)-5,5-dimethylhexa-1,3-dien-2-yl]-dimethyl-phenylsilane
CID 102464112
2-tert-butyl-7-methylcyclopenta[b]pyridin-7-ol
CID 167309103
1,2,3-trimethyl-4-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene
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Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethylhexa-1,3-dien-2-yl)-4,5,7,7-tetramethylbenzo[7]annulene?
The IUPAC name of 3-(5,5-dimethylhexa-1,3-dien-2-yl)-4,5,7,7-tetramethylbenzo[7]annulene (CID 123231380) is 3-(5,5-dimethylhexa-1,3-dien-2-yl)-4,5,7,7-tetramethylbenzo[7]annulene.
What is the SMILES notation for 3-(5,5-dimethylhexa-1,3-dien-2-yl)-4,5,7,7-tetramethylbenzo[7]annulene?
The canonical SMILES for 3-(5,5-dimethylhexa-1,3-dien-2-yl)-4,5,7,7-tetramethylbenzo[7]annulene is C=C(C=CC(C)(C)C)c1ccc2c(c1C)C(C)=CC(C)(C)C=C2.
What is the InChIKey of 3-(5,5-dimethylhexa-1,3-dien-2-yl)-4,5,7,7-tetramethylbenzo[7]annulene?
The InChIKey is CEGGACHLEMCZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30/c1-16(11-13-22(4,5)6)20-10-9-19-12-14-23(7,8)15-17(2)21(19)18(20)3/h9-15H,1H2,2-8H3.
What are the key properties of 3-(5,5-dimethylhexa-1,3-dien-2-yl)-4,5,7,7-tetramethylbenzo[7]annulene?
3-(5,5-dimethylhexa-1,3-dien-2-yl)-4,5,7,7-tetramethylbenzo[7]annulene has a molecular weight of 306.49 g/mol, XLogP of 7.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethylhexa-1,3-dien-2-yl)-4,5,7,7-tetramethylbenzo[7]annulene is sourced from PubChem (CID 123231380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).