3,3-bis[(E)-1-hydroxybut-2-enyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C18H28O3 — CID 20591422

IUPAC3,3-bis[(E)-1-hydroxybut-2-enyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESC/C=C/C(O)C1(C(O)/C=C/C)C(=O)C2(C)CCC1C2(C)C
InChIInChI=1S/C18H28O3/c1-6-8-13(19)18(14(20)9-7-2)12-10-11-17(5,15(18)21)16(12,3)4/h6-9,12-14,19-20H,10-11H2,1-5H3/b8-6+,9-7+
InChIKeyXRIRQOASQDLNIY-CDJQDVQCSA-N
MW292.42 g/mol
LogP2.87
Rot. Bonds4

About 3,3-bis[(E)-1-hydroxybut-2-enyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

3,3-bis[(E)-1-hydroxybut-2-enyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 20591422) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3,3-bis[(E)-1-hydroxybut-2-enyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3,3-bis[(E)-1-hydroxybut-2-enyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID20591422
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name3,3-bis[(E)-1-hydroxybut-2-enyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESC/C=C/C(O)C1(C(O)/C=C/C)C(=O)C2(C)CCC1C2(C)C
InChIInChI=1S/C18H28O3/c1-6-8-13(19)18(14(20)9-7-2)12-10-11-17(5,15(18)21)16(12,3)4/h6-9,12-14,19-20H,10-11H2,1-5H3/b8-6+,9-7+
InChIKeyXRIRQOASQDLNIY-CDJQDVQCSA-N
XLogP2.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.87
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

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CID 10490011
(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
Dehydropregnenolone
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3b-Hydroxypregna4,6-dien-20-one
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(1S,2Z,7S,10R,11S,15S)-7-hydroxy-2,15-dimethyltricyclo[8.7.0.011,15]heptadec-2-ene-5,14-dione
CID 102029901
16-Deuterodehydropregnenolone
CID 129804172
16-Methyldehydropregnenolone
CID 129808870
(2R)-10-hydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-11-one
CID 134944275
(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
1-(3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 313272
Cyclohept[e]inden-4(3H)-one, 3a,5,5a,6,9,10,10a,10b-octahydro-3-hydroxy-3a,5a,8-trimethyl-1-(1-methylethyl)-, (3S,3aS,5aR,10aR,10bS)-
CID 16728494
(1S,4S,5R)-4-(1-hydroxyethyl)-2,2-dimethylbicyclo[3.2.1]oct-6-en-3-one
CID 11790088

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[(E)-1-hydroxybut-2-enyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3,3-bis[(E)-1-hydroxybut-2-enyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 20591422) is 3,3-bis[(E)-1-hydroxybut-2-enyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3,3-bis[(E)-1-hydroxybut-2-enyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3,3-bis[(E)-1-hydroxybut-2-enyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is C/C=C/C(O)C1(C(O)/C=C/C)C(=O)C2(C)CCC1C2(C)C.
What is the InChIKey of 3,3-bis[(E)-1-hydroxybut-2-enyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is XRIRQOASQDLNIY-CDJQDVQCSA-N. The full InChI is InChI=1S/C18H28O3/c1-6-8-13(19)18(14(20)9-7-2)12-10-11-17(5,15(18)21)16(12,3)4/h6-9,12-14,19-20H,10-11H2,1-5H3/b8-6+,9-7+.
What are the key properties of 3,3-bis[(E)-1-hydroxybut-2-enyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
3,3-bis[(E)-1-hydroxybut-2-enyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 292.42 g/mol, XLogP of 2.87, 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]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 20591422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).