(E)-7-(2-bicyclo[3.2.1]octanyl)-1-chlorohept-1-en-3-one

C15H23ClO — CID 21325429

IUPAC(E)-7-(2-bicyclo[3.2.1]octanyl)-1-chlorohept-1-en-3-one
SMILESO=C(/C=C/Cl)CCCCC1CCC2CCC1C2
InChIInChI=1S/C15H23ClO/c16-10-9-15(17)4-2-1-3-13-7-5-12-6-8-14(13)11-12/h9-10,12-14H,1-8,11H2/b10-9+
InChIKeyMHLUXCOCHLQAID-MDZDMXLPSA-N
MW254.80 g/mol
LogP4.69
Rot. Bonds6

About (E)-7-(2-bicyclo[3.2.1]octanyl)-1-chlorohept-1-en-3-one

(E)-7-(2-bicyclo[3.2.1]octanyl)-1-chlorohept-1-en-3-one (PubChem CID 21325429) has the molecular formula C15H23ClO and a molecular weight of 254.80 g/mol. Its IUPAC name is (E)-7-(2-bicyclo[3.2.1]octanyl)-1-chlorohept-1-en-3-one.

Molecular Properties

Compound Name(E)-7-(2-bicyclo[3.2.1]octanyl)-1-chlorohept-1-en-3-one
PubChem CID21325429
Molecular FormulaC15H23ClO
Molecular Weight254.80 g/mol
Exact Mass254.14
IUPAC Name(E)-7-(2-bicyclo[3.2.1]octanyl)-1-chlorohept-1-en-3-one
SMILESO=C(/C=C/Cl)CCCCC1CCC2CCC1C2
InChIInChI=1S/C15H23ClO/c16-10-9-15(17)4-2-1-3-13-7-5-12-6-8-14(13)11-12/h9-10,12-14H,1-8,11H2/b10-9+
InChIKeyMHLUXCOCHLQAID-MDZDMXLPSA-N
XLogP4.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.80
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-7-(2-bicyclo[3.2.1]octanyl)-1-chlorohept-1-en-3-one with MolForge

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Related Compounds

5-(2-bicyclo[3.2.1]octanyl)pentanoic acid
CID 21325432
2-pentylbicyclo[4.2.1]nonane
CID 123279390
[(1R,2S,5R)-2-bicyclo[3.2.1]octanyl]methanol
CID 130763821
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975
7-(2-cyclopropylcyclopropyl)heptanoic acid
CID 85185916
N-[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]-3-chloropropanamide
CID 55233841
4-(2-bicyclo[2.2.1]heptanyl)-N-(2-cyclohexylpropanoyl)butanamide
CID 143146998
(1R,2S,4S)-2-(chloromethyl)bicyclo[2.2.1]heptane
CID 55301828
3-[11-(2-bicyclo[2.2.1]heptanyl)undecyl]-3-hydroxypentanedioic acid
CID 70477145
N-(2-bicyclo[2.2.1]heptanylmethyl)-5-hydroxy-N-methylpentanamide
CID 79199997
1-(2-bicyclo[2.2.1]heptanyl)hept-6-en-3-one
CID 89406608
N,N'-bis(2-bicyclo[2.2.1]heptanylmethylideneamino)hexanediamide
CID 3645839

Frequently Asked Questions

What is the IUPAC name of (E)-7-(2-bicyclo[3.2.1]octanyl)-1-chlorohept-1-en-3-one?
The IUPAC name of (E)-7-(2-bicyclo[3.2.1]octanyl)-1-chlorohept-1-en-3-one (CID 21325429) is (E)-7-(2-bicyclo[3.2.1]octanyl)-1-chlorohept-1-en-3-one.
What is the SMILES notation for (E)-7-(2-bicyclo[3.2.1]octanyl)-1-chlorohept-1-en-3-one?
The canonical SMILES for (E)-7-(2-bicyclo[3.2.1]octanyl)-1-chlorohept-1-en-3-one is O=C(/C=C/Cl)CCCCC1CCC2CCC1C2.
What is the InChIKey of (E)-7-(2-bicyclo[3.2.1]octanyl)-1-chlorohept-1-en-3-one?
The InChIKey is MHLUXCOCHLQAID-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H23ClO/c16-10-9-15(17)4-2-1-3-13-7-5-12-6-8-14(13)11-12/h9-10,12-14H,1-8,11H2/b10-9+.
What are the key properties of (E)-7-(2-bicyclo[3.2.1]octanyl)-1-chlorohept-1-en-3-one?
(E)-7-(2-bicyclo[3.2.1]octanyl)-1-chlorohept-1-en-3-one has a molecular weight of 254.80 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(2-bicyclo[3.2.1]octanyl)-1-chlorohept-1-en-3-one is sourced from PubChem (CID 21325429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).