(E)-4-(2-bicyclo[2.2.1]heptanyl)-3-methylbut-3-en-2-one

C12H18O — CID 6442027

IUPAC(E)-4-(2-bicyclo[2.2.1]heptanyl)-3-methylbut-3-en-2-one
SMILESCC(=O)/C(C)=C/C1CC2CCC1C2
InChIInChI=1S/C12H18O/c1-8(9(2)13)5-12-7-10-3-4-11(12)6-10/h5,10-12H,3-4,6-7H2,1-2H3/b8-5+
InChIKeySVXXTRPQQQPJMI-VMPITWQZSA-N
MW178.27 g/mol
LogP2.96
Rot. Bonds2

About (E)-4-(2-bicyclo[2.2.1]heptanyl)-3-methylbut-3-en-2-one

(E)-4-(2-bicyclo[2.2.1]heptanyl)-3-methylbut-3-en-2-one (PubChem CID 6442027) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (E)-4-(2-bicyclo[2.2.1]heptanyl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2-bicyclo[2.2.1]heptanyl)-3-methylbut-3-en-2-one
PubChem CID6442027
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(E)-4-(2-bicyclo[2.2.1]heptanyl)-3-methylbut-3-en-2-one
SMILESCC(=O)/C(C)=C/C1CC2CCC1C2
InChIInChI=1S/C12H18O/c1-8(9(2)13)5-12-7-10-3-4-11(12)6-10/h5,10-12H,3-4,6-7H2,1-2H3/b8-5+
InChIKeySVXXTRPQQQPJMI-VMPITWQZSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid
CID 122176743
(2R)-2-but-1-enylbicyclo[2.2.1]heptane
CID 173350379
N-[(Z)-2-bicyclo[2.2.1]heptanylmethylideneamino]cyclopropanecarboxamide
CID 6163235
N,N'-bis[(Z)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-(3-methylbutyl)propanediamide
CID 98275412
N-[(E)-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-N'-[(E)-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-2-(3-methylbutyl)propanediamide
CID 98275419
N,N'-bis(2-bicyclo[2.2.1]heptanylmethylideneamino)hexanediamide
CID 3645839
[1-(2-bicyclo[2.2.1]heptanyl)-1-iodopropyl] acetate
CID 89484464
N-[(Z)-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylideneamino]-N'-[(Z)-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methylideneamino]octanediamide
CID 100806176
2,3-bis(2-bicyclo[2.2.1]heptanylmethyl)butanedioic acid
CID 151505965
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide
CID 98153784
N-(2-bicyclo[2.2.1]heptanylmethylideneamino)decanamide
CID 4197007
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-bicyclo[2.2.1]heptanyl)-3-methylbut-3-en-2-one?
The IUPAC name of (E)-4-(2-bicyclo[2.2.1]heptanyl)-3-methylbut-3-en-2-one (CID 6442027) is (E)-4-(2-bicyclo[2.2.1]heptanyl)-3-methylbut-3-en-2-one.
What is the SMILES notation for (E)-4-(2-bicyclo[2.2.1]heptanyl)-3-methylbut-3-en-2-one?
The canonical SMILES for (E)-4-(2-bicyclo[2.2.1]heptanyl)-3-methylbut-3-en-2-one is CC(=O)/C(C)=C/C1CC2CCC1C2.
What is the InChIKey of (E)-4-(2-bicyclo[2.2.1]heptanyl)-3-methylbut-3-en-2-one?
The InChIKey is SVXXTRPQQQPJMI-VMPITWQZSA-N. The full InChI is InChI=1S/C12H18O/c1-8(9(2)13)5-12-7-10-3-4-11(12)6-10/h5,10-12H,3-4,6-7H2,1-2H3/b8-5+.
What are the key properties of (E)-4-(2-bicyclo[2.2.1]heptanyl)-3-methylbut-3-en-2-one?
(E)-4-(2-bicyclo[2.2.1]heptanyl)-3-methylbut-3-en-2-one has a molecular weight of 178.27 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-bicyclo[2.2.1]heptanyl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 6442027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).