1-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-1-one

C14H22O — CID 162896355

IUPAC1-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-1-one
SMILESCCCCCC(=O)C1CC2CC1C=C2C
InChIInChI=1S/C14H22O/c1-3-4-5-6-14(15)13-9-11-8-12(13)7-10(11)2/h7,11-13H,3-6,8-9H2,1-2H3
InChIKeyIAVKLBRHLFHUHW-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.74
Rot. Bonds5

About 1-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-1-one

1-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-1-one (PubChem CID 162896355) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-1-one.

Molecular Properties

Compound Name1-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-1-one
PubChem CID162896355
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name1-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-1-one
SMILESCCCCCC(=O)C1CC2CC1C=C2C
InChIInChI=1S/C14H22O/c1-3-4-5-6-14(15)13-9-11-8-12(13)7-10(11)2/h7,11-13H,3-6,8-9H2,1-2H3
InChIKeyIAVKLBRHLFHUHW-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one
CID 102272291
1-(2-methylcyclopropyl)hexan-1-one
CID 65420379
1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one
CID 134964567
(1R)-2-hexanoylcyclobutane-1-carbonyl fluoride
CID 155467999
1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one
CID 101388120
1-(4-methylpyrrolidin-3-yl)decan-1-one
CID 116572424
1-(3-methylcyclohex-2-en-1-yl)heptan-1-one
CID 70961210
1-(2-methylcyclopentyl)hexan-1-one
CID 107186773
1-(2-methylcyclopentyl)decan-1-one
CID 107186745
1-(2-methylcyclopentyl)heptan-1-one
CID 107186756
1-(3-bicyclo[3.1.0]hexanyl)tridecan-1-one
CID 114969082
1-(2-aminocyclopentyl)heptan-1-one
CID 116580217

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-1-one?
The IUPAC name of 1-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-1-one (CID 162896355) is 1-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-1-one.
What is the SMILES notation for 1-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-1-one?
The canonical SMILES for 1-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-1-one is CCCCCC(=O)C1CC2CC1C=C2C.
What is the InChIKey of 1-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-1-one?
The InChIKey is IAVKLBRHLFHUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-3-4-5-6-14(15)13-9-11-8-12(13)7-10(11)2/h7,11-13H,3-6,8-9H2,1-2H3.
What are the key properties of 1-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-1-one?
1-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-1-one has a molecular weight of 206.33 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-bicyclo[2.2.1]hept-5-enyl)hexan-1-one is sourced from PubChem (CID 162896355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).