ethane;4-(5-methylcyclopenta-1,3-dien-1-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C18H22O — CID 166475499

IUPACethane;4-(5-methylcyclopenta-1,3-dien-1-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCC.CC1C=CC=C1C1=CC2C3C=CC(C3)C2C1=O
InChIInChI=1S/C16H16O.C2H6/c1-9-3-2-4-12(9)14-8-13-10-5-6-11(7-10)15(13)16(14)17;1-2/h2-6,8-11,13,15H,7H2,1H3;1-2H3
InChIKeyFDIIOGORIHPUHU-UHFFFAOYSA-N
MW254.37 g/mol
LogP4.09
Rot. Bonds1

About ethane;4-(5-methylcyclopenta-1,3-dien-1-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

ethane;4-(5-methylcyclopenta-1,3-dien-1-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 166475499) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is ethane;4-(5-methylcyclopenta-1,3-dien-1-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Nameethane;4-(5-methylcyclopenta-1,3-dien-1-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID166475499
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Nameethane;4-(5-methylcyclopenta-1,3-dien-1-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCC.CC1C=CC=C1C1=CC2C3C=CC(C3)C2C1=O
InChIInChI=1S/C16H16O.C2H6/c1-9-3-2-4-12(9)14-8-13-10-5-6-11(7-10)15(13)16(14)17;1-2/h2-6,8-11,13,15H,7H2,1H3;1-2H3
InChIKeyFDIIOGORIHPUHU-UHFFFAOYSA-N
XLogP4.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(1-methyl-1λ5-ioda-3-oxacyclobuta-1,4-dien-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 166475440
4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 166475454
4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 142809060
(2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 142809064
4-[2-(5-oxo-4-tricyclo[5.2.1.02,6]deca-3,8-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 144879679
4-cyclohexa-1,3-dien-5-yn-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one;fluoromethane
CID 166475494
ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 159354457
(1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 10965057
(1S,2R,6R,7R)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11332791
4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 163616256
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584

Frequently Asked Questions

What is the IUPAC name of ethane;4-(5-methylcyclopenta-1,3-dien-1-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of ethane;4-(5-methylcyclopenta-1,3-dien-1-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 166475499) is ethane;4-(5-methylcyclopenta-1,3-dien-1-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for ethane;4-(5-methylcyclopenta-1,3-dien-1-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for ethane;4-(5-methylcyclopenta-1,3-dien-1-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is CC.CC1C=CC=C1C1=CC2C3C=CC(C3)C2C1=O.
What is the InChIKey of ethane;4-(5-methylcyclopenta-1,3-dien-1-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is FDIIOGORIHPUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O.C2H6/c1-9-3-2-4-12(9)14-8-13-10-5-6-11(7-10)15(13)16(14)17;1-2/h2-6,8-11,13,15H,7H2,1H3;1-2H3.
What are the key properties of ethane;4-(5-methylcyclopenta-1,3-dien-1-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
ethane;4-(5-methylcyclopenta-1,3-dien-1-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 254.37 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(5-methylcyclopenta-1,3-dien-1-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 166475499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).