1-(7,7-dimethyl-5-methylidenenona-1,8-dien-2-yl)-2,4,5-trimethylbenzene

C21H30 — CID 163218788

IUPAC1-(7,7-dimethyl-5-methylidenenona-1,8-dien-2-yl)-2,4,5-trimethylbenzene
SMILESC=CC(C)(C)CC(=C)CCC(=C)c1cc(C)c(C)cc1C
InChIInChI=1S/C21H30/c1-9-21(7,8)14-15(2)10-11-16(3)20-13-18(5)17(4)12-19(20)6/h9,12-13H,1-3,10-11,14H2,4-8H3
InChIKeyBTZWRQFERIHRJJ-UHFFFAOYSA-N
MW282.47 g/mol
LogP6.56
Rot. Bonds7

About 1-(7,7-dimethyl-5-methylidenenona-1,8-dien-2-yl)-2,4,5-trimethylbenzene

1-(7,7-dimethyl-5-methylidenenona-1,8-dien-2-yl)-2,4,5-trimethylbenzene (PubChem CID 163218788) has the molecular formula C21H30 and a molecular weight of 282.47 g/mol. Its IUPAC name is 1-(7,7-dimethyl-5-methylidenenona-1,8-dien-2-yl)-2,4,5-trimethylbenzene.

Molecular Properties

Compound Name1-(7,7-dimethyl-5-methylidenenona-1,8-dien-2-yl)-2,4,5-trimethylbenzene
PubChem CID163218788
Molecular FormulaC21H30
Molecular Weight282.47 g/mol
Exact Mass282.23
IUPAC Name1-(7,7-dimethyl-5-methylidenenona-1,8-dien-2-yl)-2,4,5-trimethylbenzene
SMILESC=CC(C)(C)CC(=C)CCC(=C)c1cc(C)c(C)cc1C
InChIInChI=1S/C21H30/c1-9-21(7,8)14-15(2)10-11-16(3)20-13-18(5)17(4)12-19(20)6/h9,12-13H,1-3,10-11,14H2,4-8H3
InChIKeyBTZWRQFERIHRJJ-UHFFFAOYSA-N
XLogP6.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-5-methylidenenona-1,8-dien-2-yl)-2,4,5-trimethylbenzene?
The IUPAC name of 1-(7,7-dimethyl-5-methylidenenona-1,8-dien-2-yl)-2,4,5-trimethylbenzene (CID 163218788) is 1-(7,7-dimethyl-5-methylidenenona-1,8-dien-2-yl)-2,4,5-trimethylbenzene.
What is the SMILES notation for 1-(7,7-dimethyl-5-methylidenenona-1,8-dien-2-yl)-2,4,5-trimethylbenzene?
The canonical SMILES for 1-(7,7-dimethyl-5-methylidenenona-1,8-dien-2-yl)-2,4,5-trimethylbenzene is C=CC(C)(C)CC(=C)CCC(=C)c1cc(C)c(C)cc1C.
What is the InChIKey of 1-(7,7-dimethyl-5-methylidenenona-1,8-dien-2-yl)-2,4,5-trimethylbenzene?
The InChIKey is BTZWRQFERIHRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30/c1-9-21(7,8)14-15(2)10-11-16(3)20-13-18(5)17(4)12-19(20)6/h9,12-13H,1-3,10-11,14H2,4-8H3.
What are the key properties of 1-(7,7-dimethyl-5-methylidenenona-1,8-dien-2-yl)-2,4,5-trimethylbenzene?
1-(7,7-dimethyl-5-methylidenenona-1,8-dien-2-yl)-2,4,5-trimethylbenzene has a molecular weight of 282.47 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-5-methylidenenona-1,8-dien-2-yl)-2,4,5-trimethylbenzene is sourced from PubChem (CID 163218788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).