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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Related Compounds

2'-[(1Z)-buta-1,3-dienyl]-3'-methylspiro[fluorene-9,1'-indene]
CID 154561467
1,2'-bis[(1Z)-buta-1,3-dienyl]-2,3'-bis(ethenyl)-3-methyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,1'-indene]
CID 174069889
2-[(1Z)-buta-1,3-dienyl]-3-methyl-1,1-diphenylindene;ethane
CID 144939111
3,3'-bis(ethenyl)-2,2'-bis[(Z)-prop-1-enyl]-1,1'-spirobi[indene]
CID 145204058
acetylene;1-ethenyl-2,3-dimethyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,9'-fluorene];methane;prop-1-ene
CID 145096318
2',3,3'-tris(ethenyl)-5-methyl-2-[(Z)-prop-1-enyl]-1,1'-spirobi[indene]
CID 145301502
[2'-ethenyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-1-yl]boronic acid
CID 142314021
2-ethenyl-1-methyl-1-propan-2-yl-3-[(Z)-prop-1-enyl]indene
CID 177033619
3-[3-[3-(3'-methyl-2'-prop-1-enylspiro[fluorene-9,1'-indene]-3-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 123374086
2-ethenyl-3-methyl-1,1-diphenylindene
CID 142104314
ethane;2-ethenyl-1-ethyl-1-propan-2-yl-3-[(Z)-prop-1-enyl]indene
CID 176927954
3'-ethenyl-2-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]
CID 144911605

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).