bis(1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone);butan-2-one;cyclopenta-1,3-diene

C27H38O3 — CID 161289991

IUPACbis(1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone);butan-2-one;cyclopenta-1,3-diene
SMILESC1=CCC=C1.CC(=O)C1CC2C=CC1C2.CC(=O)C1CC2C=CC1C2.CCC(C)=O
InChIInChI=1S/2C9H12O.C5H6.C4H8O/c2*1-6(10)9-5-7-2-3-8(9)4-7;1-2-4-5-3-1;1-3-4(2)5/h2*2-3,7-9H,4-5H2,1H3;1-4H,5H2;3H2,1-2H3
InChIKeyVGFKOBSHSXLXHX-UHFFFAOYSA-N
MW410.60 g/mol
LogP6.06
Rot. Bonds3

About bis(1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone);butan-2-one;cyclopenta-1,3-diene

bis(1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone);butan-2-one;cyclopenta-1,3-diene (PubChem CID 161289991) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is bis(1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone);butan-2-one;cyclopenta-1,3-diene.

Molecular Properties

Compound Namebis(1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone);butan-2-one;cyclopenta-1,3-diene
PubChem CID161289991
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Namebis(1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone);butan-2-one;cyclopenta-1,3-diene
SMILESC1=CCC=C1.CC(=O)C1CC2C=CC1C2.CC(=O)C1CC2C=CC1C2.CCC(C)=O
InChIInChI=1S/2C9H12O.C5H6.C4H8O/c2*1-6(10)9-5-7-2-3-8(9)4-7;1-2-4-5-3-1;1-3-4(2)5/h2*2-3,7-9H,4-5H2,1H3;1-4H,5H2;3H2,1-2H3
InChIKeyVGFKOBSHSXLXHX-UHFFFAOYSA-N
XLogP6.06
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221
1-(7-bicyclo[4.2.1]nona-2,4-dienyl)ethanone
CID 45086233
3-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid
CID 70256945
bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid
CID 139905426
5-prop-1-en-2-ylbicyclo[2.2.1]hept-2-ene
CID 158918513
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one
CID 102272291
2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxoacetaldehyde
CID 163214887
1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone
CID 91694325
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;zirconium
CID 87662542
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one
CID 102086343

Frequently Asked Questions

What is the IUPAC name of bis(1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone);butan-2-one;cyclopenta-1,3-diene?
The IUPAC name of bis(1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone);butan-2-one;cyclopenta-1,3-diene (CID 161289991) is bis(1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone);butan-2-one;cyclopenta-1,3-diene.
What is the SMILES notation for bis(1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone);butan-2-one;cyclopenta-1,3-diene?
The canonical SMILES for bis(1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone);butan-2-one;cyclopenta-1,3-diene is C1=CCC=C1.CC(=O)C1CC2C=CC1C2.CC(=O)C1CC2C=CC1C2.CCC(C)=O.
What is the InChIKey of bis(1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone);butan-2-one;cyclopenta-1,3-diene?
The InChIKey is VGFKOBSHSXLXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12O.C5H6.C4H8O/c2*1-6(10)9-5-7-2-3-8(9)4-7;1-2-4-5-3-1;1-3-4(2)5/h2*2-3,7-9H,4-5H2,1H3;1-4H,5H2;3H2,1-2H3.
What are the key properties of bis(1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone);butan-2-one;cyclopenta-1,3-diene?
bis(1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone);butan-2-one;cyclopenta-1,3-diene has a molecular weight of 410.60 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone);butan-2-one;cyclopenta-1,3-diene is sourced from PubChem (CID 161289991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).