1-(2-bicyclo[2.2.1]heptanyl)hept-6-en-3-one

C14H22O — CID 89406608

IUPAC1-(2-bicyclo[2.2.1]heptanyl)hept-6-en-3-one
SMILESC=CCCC(=O)CCC1CC2CCC1C2
InChIInChI=1S/C14H22O/c1-2-3-4-14(15)8-7-13-10-11-5-6-12(13)9-11/h2,11-13H,1,3-10H2
InChIKeyRTKBNMAQZSMAGT-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.74
Rot. Bonds6

About 1-(2-bicyclo[2.2.1]heptanyl)hept-6-en-3-one

1-(2-bicyclo[2.2.1]heptanyl)hept-6-en-3-one (PubChem CID 89406608) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)hept-6-en-3-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)hept-6-en-3-one
PubChem CID89406608
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)hept-6-en-3-one
SMILESC=CCCC(=O)CCC1CC2CCC1C2
InChIInChI=1S/C14H22O/c1-2-3-4-14(15)8-7-13-10-11-5-6-12(13)9-11/h2,11-13H,1,3-10H2
InChIKeyRTKBNMAQZSMAGT-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enoyloxyethyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate
CID 158227585
methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 11367388
(1S,2S,4R)-2-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane
CID 54589598
ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 98287617
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethanol
CID 14043124
1-(2-bicyclo[2.2.1]heptanyl)hex-5-en-2-amine
CID 104987755
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975
2,3-bis(2-bicyclo[2.2.1]heptanylmethyl)butanedioic acid
CID 151505965
(1R,2S,4S)-N,N-bis(prop-2-enyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11894734
1-(2-bicyclo[2.2.1]heptanyl)-4-(oxolan-2-yl)butan-2-one
CID 114976894
(2S)-2-propylbicyclo[2.2.1]heptane
CID 143719109

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)hept-6-en-3-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)hept-6-en-3-one (CID 89406608) is 1-(2-bicyclo[2.2.1]heptanyl)hept-6-en-3-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)hept-6-en-3-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)hept-6-en-3-one is C=CCCC(=O)CCC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)hept-6-en-3-one?
The InChIKey is RTKBNMAQZSMAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-2-3-4-14(15)8-7-13-10-11-5-6-12(13)9-11/h2,11-13H,1,3-10H2.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)hept-6-en-3-one?
1-(2-bicyclo[2.2.1]heptanyl)hept-6-en-3-one has a molecular weight of 206.33 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)hept-6-en-3-one is sourced from PubChem (CID 89406608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).