3,3-bis[(E)-1-hydroxybut-2-enyl]bicyclo[2.2.1]heptan-2-one

C15H22O3 — CID 20591423

IUPAC3,3-bis[(E)-1-hydroxybut-2-enyl]bicyclo[2.2.1]heptan-2-one
SMILESC/C=C/C(O)C1(C(O)/C=C/C)C(=O)C2CCC1C2
InChIInChI=1S/C15H22O3/c1-3-5-12(16)15(13(17)6-4-2)11-8-7-10(9-11)14(15)18/h3-6,10-13,16-17H,7-9H2,1-2H3/b5-3+,6-4+
InChIKeyXYKQMRBRMYLUJV-GGWOSOGESA-N
MW250.34 g/mol
LogP1.85
Rot. Bonds4

About 3,3-bis[(E)-1-hydroxybut-2-enyl]bicyclo[2.2.1]heptan-2-one

3,3-bis[(E)-1-hydroxybut-2-enyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 20591423) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3,3-bis[(E)-1-hydroxybut-2-enyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3,3-bis[(E)-1-hydroxybut-2-enyl]bicyclo[2.2.1]heptan-2-one
PubChem CID20591423
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3,3-bis[(E)-1-hydroxybut-2-enyl]bicyclo[2.2.1]heptan-2-one
SMILESC/C=C/C(O)C1(C(O)/C=C/C)C(=O)C2CCC1C2
InChIInChI=1S/C15H22O3/c1-3-5-12(16)15(13(17)6-4-2)11-8-7-10(9-11)14(15)18/h3-6,10-13,16-17H,7-9H2,1-2H3/b5-3+,6-4+
InChIKeyXYKQMRBRMYLUJV-GGWOSOGESA-N
XLogP1.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one
CID 10490011
15-Hydroxyacorenone
CID 15347428
(3S,3aS,5aS,8S,10aR,10bS)-3,8-dihydroxy-3a,5a,8-trimethyl-1-propan-2-yl-3,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-4-one
CID 101195772
15alpha-Hydroxy-14-aldehyde probotryan-4(5)-ene
CID 139586582
rac-(1R,4S,5S)-8-(hydroxymethyl)-4-isopropyl-1-methyl-spiro[4.5]dec-7-en-9-one
CID 176514990
1-[2-(Hydroxymethyl)bicyclo[2.2.1]hept-5-EN-2-YL]ethan-1-one
CID 12893798
(2R,3R,4S)-3-ethenyl-2-[(E)-1-hydroxybut-2-enyl]-4-prop-1-en-2-ylcyclohexan-1-one
CID 134901283
(2R)-10-hydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-11-one
CID 134944275
methyl (1S,2R,4S)-2-(1-hydroxypropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134980156
methyl (1S,2S,4S)-2-(1-hydroxypropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134991835
(1S,3aS,4R,6R,8aR)-6-hydroxy-1,5,5,8a-tetramethyl-1,2,3,3a,4,5,6,8a-octahydro-1,4-methanoazulen-9-one
CID 162623229
4-[(1R,4S)-6,6-dimethyl-2-bicyclo[2.2.1]hept-2-enyl]-3,3-difluoro-4-hydroxybutan-2-one
CID 23236956

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[(E)-1-hydroxybut-2-enyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3,3-bis[(E)-1-hydroxybut-2-enyl]bicyclo[2.2.1]heptan-2-one (CID 20591423) is 3,3-bis[(E)-1-hydroxybut-2-enyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3,3-bis[(E)-1-hydroxybut-2-enyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3,3-bis[(E)-1-hydroxybut-2-enyl]bicyclo[2.2.1]heptan-2-one is C/C=C/C(O)C1(C(O)/C=C/C)C(=O)C2CCC1C2.
What is the InChIKey of 3,3-bis[(E)-1-hydroxybut-2-enyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is XYKQMRBRMYLUJV-GGWOSOGESA-N. The full InChI is InChI=1S/C15H22O3/c1-3-5-12(16)15(13(17)6-4-2)11-8-7-10(9-11)14(15)18/h3-6,10-13,16-17H,7-9H2,1-2H3/b5-3+,6-4+.
What are the key properties of 3,3-bis[(E)-1-hydroxybut-2-enyl]bicyclo[2.2.1]heptan-2-one?
3,3-bis[(E)-1-hydroxybut-2-enyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 250.34 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[(E)-1-hydroxybut-2-enyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 20591423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).