2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene]

C27H24 — CID 142597844

IUPAC2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene]
SMILESC=C/C=C\C1=C(C)c2ccccc2C12C(C=C)=C(/C=C\C)c1ccccc12
InChIInChI=1S/C27H24/c1-5-8-16-24-19(4)20-14-9-11-17-25(20)27(24)23(7-3)21(13-6-2)22-15-10-12-18-26(22)27/h5-18H,1,3H2,2,4H3/b13-6-,16-8-
InChIKeyIIGKKPPITBRNKR-JAHOSLNCSA-N
MW348.49 g/mol
LogP7.03
Rot. Bonds4

About 2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene]

2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene] (PubChem CID 142597844) has the molecular formula C27H24 and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene].

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene]
PubChem CID142597844
Molecular FormulaC27H24
Molecular Weight348.49 g/mol
Exact Mass348.19
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene]
SMILESC=C/C=C\C1=C(C)c2ccccc2C12C(C=C)=C(/C=C\C)c1ccccc12
InChIInChI=1S/C27H24/c1-5-8-16-24-19(4)20-14-9-11-17-25(20)27(24)23(7-3)21(13-6-2)22-15-10-12-18-26(22)27/h5-18H,1,3H2,2,4H3/b13-6-,16-8-
InChIKeyIIGKKPPITBRNKR-JAHOSLNCSA-N
XLogP7.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene]?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene] (CID 142597844) is 2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene].
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene]?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene] is C=C/C=C\C1=C(C)c2ccccc2C12C(C=C)=C(/C=C\C)c1ccccc12.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene]?
The InChIKey is IIGKKPPITBRNKR-JAHOSLNCSA-N. The full InChI is InChI=1S/C27H24/c1-5-8-16-24-19(4)20-14-9-11-17-25(20)27(24)23(7-3)21(13-6-2)22-15-10-12-18-26(22)27/h5-18H,1,3H2,2,4H3/b13-6-,16-8-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene]?
2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene] has a molecular weight of 348.49 g/mol, XLogP of 7.03, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene] is sourced from PubChem (CID 142597844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).