7-butoxy-3-(hydroxymethyl)bicyclo[2.2.2]oct-5-en-2-one

C13H20O3 — CID 134856162

IUPAC7-butoxy-3-(hydroxymethyl)bicyclo[2.2.2]oct-5-en-2-one
SMILESCCCCOC1CC2C=CC1C(=O)C2CO
InChIInChI=1S/C13H20O3/c1-2-3-6-16-12-7-9-4-5-10(12)13(15)11(9)8-14/h4-5,9-12,14H,2-3,6-8H2,1H3
InChIKeyDWEZCQFNAMZINX-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.56
Rot. Bonds5

About 7-butoxy-3-(hydroxymethyl)bicyclo[2.2.2]oct-5-en-2-one

7-butoxy-3-(hydroxymethyl)bicyclo[2.2.2]oct-5-en-2-one (PubChem CID 134856162) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 7-butoxy-3-(hydroxymethyl)bicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name7-butoxy-3-(hydroxymethyl)bicyclo[2.2.2]oct-5-en-2-one
PubChem CID134856162
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name7-butoxy-3-(hydroxymethyl)bicyclo[2.2.2]oct-5-en-2-one
SMILESCCCCOC1CC2C=CC1C(=O)C2CO
InChIInChI=1S/C13H20O3/c1-2-3-6-16-12-7-9-4-5-10(12)13(15)11(9)8-14/h4-5,9-12,14H,2-3,6-8H2,1H3
InChIKeyDWEZCQFNAMZINX-UHFFFAOYSA-N
XLogP1.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[2,6-Dimethyl-8-(2-methyl-butyryloxy)-1,2,4a,5,6,7,8,8a-octahydro-naphthalen-1-yl]-3,5-dihydroxy-heptanoic acid
CID 44303222
Lecheronol A
CID 10018804
alpha-pallidopenillin A
CID 132526749
[3-[(1R,2R,4aR,5R,6S,8aS)-2,5-dihydroxy-2,6-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-oxopropyl] acetate
CID 132526750
Peaurantiogriseol A
CID 139588227
Penihydrone
CID 10657578
Zosteropenilline A
CID 139590437
Zosteropenilline F
CID 139590442
Zosteropenilline I
CID 139590445
(1S,4R,4aS,4bS,6R,7S,10aR)-1-Ethyl-4,6-dihydroxy-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
CID 3008605
7-Butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 134975083
(1R,3R,7S,8S,11R)-11-hydroxy-6,8-dimethyltricyclo[5.3.1.03,8]undec-5-en-2-one
CID 11499430

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-3-(hydroxymethyl)bicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of 7-butoxy-3-(hydroxymethyl)bicyclo[2.2.2]oct-5-en-2-one (CID 134856162) is 7-butoxy-3-(hydroxymethyl)bicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for 7-butoxy-3-(hydroxymethyl)bicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for 7-butoxy-3-(hydroxymethyl)bicyclo[2.2.2]oct-5-en-2-one is CCCCOC1CC2C=CC1C(=O)C2CO.
What is the InChIKey of 7-butoxy-3-(hydroxymethyl)bicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is DWEZCQFNAMZINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-3-6-16-12-7-9-4-5-10(12)13(15)11(9)8-14/h4-5,9-12,14H,2-3,6-8H2,1H3.
What are the key properties of 7-butoxy-3-(hydroxymethyl)bicyclo[2.2.2]oct-5-en-2-one?
7-butoxy-3-(hydroxymethyl)bicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 224.30 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-3-(hydroxymethyl)bicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 134856162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).