1,2-bis(ethenyl)benzene;2-fluoroprop-2-enoic acid;octa-1,7-diene

C21H27FO2 — CID 67398540

IUPAC1,2-bis(ethenyl)benzene;2-fluoroprop-2-enoic acid;octa-1,7-diene
SMILESC=C(F)C(=O)O.C=CCCCCC=C.C=Cc1ccccc1C=C
InChIInChI=1S/C10H10.C8H14.C3H3FO2/c1-3-9-7-5-6-8-10(9)4-2;1-3-5-7-8-6-4-2;1-2(4)3(5)6/h3-8H,1-2H2;3-4H,1-2,5-8H2;1H2,(H,5,6)
InChIKeyFWVDEPBBUZYPBP-UHFFFAOYSA-N
MW330.44 g/mol
LogP6.45
Rot. Bonds8

About 1,2-bis(ethenyl)benzene;2-fluoroprop-2-enoic acid;octa-1,7-diene

1,2-bis(ethenyl)benzene;2-fluoroprop-2-enoic acid;octa-1,7-diene (PubChem CID 67398540) has the molecular formula C21H27FO2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 1,2-bis(ethenyl)benzene;2-fluoroprop-2-enoic acid;octa-1,7-diene.

Molecular Properties

Compound Name1,2-bis(ethenyl)benzene;2-fluoroprop-2-enoic acid;octa-1,7-diene
PubChem CID67398540
Molecular FormulaC21H27FO2
Molecular Weight330.44 g/mol
Exact Mass330.20
IUPAC Name1,2-bis(ethenyl)benzene;2-fluoroprop-2-enoic acid;octa-1,7-diene
SMILESC=C(F)C(=O)O.C=CCCCCC=C.C=Cc1ccccc1C=C
InChIInChI=1S/C10H10.C8H14.C3H3FO2/c1-3-9-7-5-6-8-10(9)4-2;1-3-5-7-8-6-4-2;1-2(4)3(5)6/h3-8H,1-2H2;3-4H,1-2,5-8H2;1H2,(H,5,6)
InChIKeyFWVDEPBBUZYPBP-UHFFFAOYSA-N
XLogP6.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.44
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(ethenyl)benzene;2-fluoroprop-2-enoic acid;octa-1,7-diene?
The IUPAC name of 1,2-bis(ethenyl)benzene;2-fluoroprop-2-enoic acid;octa-1,7-diene (CID 67398540) is 1,2-bis(ethenyl)benzene;2-fluoroprop-2-enoic acid;octa-1,7-diene.
What is the SMILES notation for 1,2-bis(ethenyl)benzene;2-fluoroprop-2-enoic acid;octa-1,7-diene?
The canonical SMILES for 1,2-bis(ethenyl)benzene;2-fluoroprop-2-enoic acid;octa-1,7-diene is C=C(F)C(=O)O.C=CCCCCC=C.C=Cc1ccccc1C=C.
What is the InChIKey of 1,2-bis(ethenyl)benzene;2-fluoroprop-2-enoic acid;octa-1,7-diene?
The InChIKey is FWVDEPBBUZYPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10.C8H14.C3H3FO2/c1-3-9-7-5-6-8-10(9)4-2;1-3-5-7-8-6-4-2;1-2(4)3(5)6/h3-8H,1-2H2;3-4H,1-2,5-8H2;1H2,(H,5,6).
What are the key properties of 1,2-bis(ethenyl)benzene;2-fluoroprop-2-enoic acid;octa-1,7-diene?
1,2-bis(ethenyl)benzene;2-fluoroprop-2-enoic acid;octa-1,7-diene has a molecular weight of 330.44 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(ethenyl)benzene;2-fluoroprop-2-enoic acid;octa-1,7-diene is sourced from PubChem (CID 67398540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).