CID 174021305

C18H18B — CID 174021305

IUPAC—
SMILESC=CC(=C)/C=C\C1=C(C(=C)C=C)C(C=C)=C(C=C)[B]1
InChIInChI=1S/C18H18B/c1-7-13(5)11-12-17-18(14(6)8-2)15(9-3)16(10-4)19-17/h7-12H,1-6H2/b12-11-
InChIKeyHJSZNPQBHFFILX-QXMHVHEDSA-N
MW245.15 g/mol
LogP4.62
Rot. Bonds7

About CID 174021305

CID 174021305 (PubChem CID 174021305) has the molecular formula C18H18B and a molecular weight of 245.15 g/mol.

Molecular Properties

Compound NameCID 174021305
PubChem CID174021305
Molecular FormulaC18H18B
Molecular Weight245.15 g/mol
Exact Mass245.15
IUPAC Name—
SMILESC=CC(=C)/C=C\C1=C(C(=C)C=C)C(C=C)=C(C=C)[B]1
InChIInChI=1S/C18H18B/c1-7-13(5)11-12-17-18(14(6)8-2)15(9-3)16(10-4)19-17/h7-12H,1-6H2/b12-11-
InChIKeyHJSZNPQBHFFILX-QXMHVHEDSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 88942119
(3Z)-2-methyl-5-methylidenehepta-1,3,6-triene
CID 58174936
buta-1,3-diene;3-methylidenepenta-1,4-diene
CID 173305203
6-(5-buta-1,3-dien-2-yl-2-methylphenyl)-4,5-bis(ethenyl)-1,2-dihydropyridine
CID 144808877
4-buta-1,3-dien-2-ylphenol
CID 88757027
5-buta-1,3-dien-2-yl-3-ethenyl-1,1,2-trimethylindene
CID 144938882
N-ethenyl-2-methylidenebut-3-en-1-imine
CID 91316553
1-buta-1,3-dien-2-yl-3-ethenylbenzene
CID 173466216
buta-1,3-diene;buta-1,3-dien-2-ylbenzene
CID 159301078
2-fluorobuta-1,3-diene
CID 551655
(1Z,3Z)-1-fluoro-5-methylidene-2-nitrohepta-1,3,6-triene
CID 134446336

Frequently Asked Questions

What is the IUPAC name of CID 174021305?
The IUPAC name of CID 174021305 (CID 174021305) is not available.
What is the SMILES notation for CID 174021305?
The canonical SMILES for CID 174021305 is C=CC(=C)/C=C\C1=C(C(=C)C=C)C(C=C)=C(C=C)[B]1.
What is the InChIKey of CID 174021305?
The InChIKey is HJSZNPQBHFFILX-QXMHVHEDSA-N. The full InChI is InChI=1S/C18H18B/c1-7-13(5)11-12-17-18(14(6)8-2)15(9-3)16(10-4)19-17/h7-12H,1-6H2/b12-11-.
What are the key properties of CID 174021305?
CID 174021305 has a molecular weight of 245.15 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174021305 is sourced from PubChem (CID 174021305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).