9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-1-methylfluorene

C22H22 — CID 123214973

IUPAC9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-1-methylfluorene
SMILESC=CC(=C)C1(C(C)=CC)c2ccccc2-c2cccc(C)c21
InChIInChI=1S/C22H22/c1-6-16(4)22(17(5)7-2)20-14-9-8-12-18(20)19-13-10-11-15(3)21(19)22/h6-14H,1,4H2,2-3,5H3
InChIKeyDHOOJTJMXFQTLG-UHFFFAOYSA-N
MW286.42 g/mol
LogP5.97
Rot. Bonds3

About 9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-1-methylfluorene

9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-1-methylfluorene (PubChem CID 123214973) has the molecular formula C22H22 and a molecular weight of 286.42 g/mol. Its IUPAC name is 9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-1-methylfluorene.

Molecular Properties

Compound Name9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-1-methylfluorene
PubChem CID123214973
Molecular FormulaC22H22
Molecular Weight286.42 g/mol
Exact Mass286.17
IUPAC Name9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-1-methylfluorene
SMILESC=CC(=C)C1(C(C)=CC)c2ccccc2-c2cccc(C)c21
InChIInChI=1S/C22H22/c1-6-16(4)22(17(5)7-2)20-14-9-8-12-18(20)19-13-10-11-15(3)21(19)22/h6-14H,1,4H2,2-3,5H3
InChIKeyDHOOJTJMXFQTLG-UHFFFAOYSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.42
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-1-methylfluorene?
The IUPAC name of 9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-1-methylfluorene (CID 123214973) is 9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-1-methylfluorene.
What is the SMILES notation for 9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-1-methylfluorene?
The canonical SMILES for 9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-1-methylfluorene is C=CC(=C)C1(C(C)=CC)c2ccccc2-c2cccc(C)c21.
What is the InChIKey of 9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-1-methylfluorene?
The InChIKey is DHOOJTJMXFQTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22/c1-6-16(4)22(17(5)7-2)20-14-9-8-12-18(20)19-13-10-11-15(3)21(19)22/h6-14H,1,4H2,2-3,5H3.
What are the key properties of 9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-1-methylfluorene?
9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-1-methylfluorene has a molecular weight of 286.42 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-buta-1,3-dien-2-yl-9-but-2-en-2-yl-1-methylfluorene is sourced from PubChem (CID 123214973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).