10-butyl-10-hydroxytricyclo[4.2.1.12,5]deca-3,7-dien-9-one

C14H18O2 — CID 570790

IUPAC10-butyl-10-hydroxytricyclo[4.2.1.12,5]deca-3,7-dien-9-one
SMILESCCCCC1(O)C2C=CC1C1C=CC2C1=O
InChIInChI=1S/C14H18O2/c1-2-3-8-14(16)11-6-7-12(14)10-5-4-9(11)13(10)15/h4-7,9-12,16H,2-3,8H2,1H3
InChIKeyRZZGLZLZWPZOAV-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.09
Rot. Bonds3

About 10-butyl-10-hydroxytricyclo[4.2.1.12,5]deca-3,7-dien-9-one

10-butyl-10-hydroxytricyclo[4.2.1.12,5]deca-3,7-dien-9-one (PubChem CID 570790) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 10-butyl-10-hydroxytricyclo[4.2.1.12,5]deca-3,7-dien-9-one.

Molecular Properties

Compound Name10-butyl-10-hydroxytricyclo[4.2.1.12,5]deca-3,7-dien-9-one
PubChem CID570790
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name10-butyl-10-hydroxytricyclo[4.2.1.12,5]deca-3,7-dien-9-one
SMILESCCCCC1(O)C2C=CC1C1C=CC2C1=O
InChIInChI=1S/C14H18O2/c1-2-3-8-14(16)11-6-7-12(14)10-5-4-9(11)13(10)15/h4-7,9-12,16H,2-3,8H2,1H3
InChIKeyRZZGLZLZWPZOAV-UHFFFAOYSA-N
XLogP2.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S)-7-butylbicyclo[2.2.1]hept-2-en-7-ol
CID 131877927
bicyclo[2.1.0]pent-2-en-5-one
CID 71441751
2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione
CID 139899991
9-butyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione
CID 172773786
6-butyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
CID 87076835
(2R,3R,5S,6S)-4-butyl-2,6-bis(4-chlorophenyl)-3,5-dimethylpiperidin-1-ium-4-ol
CID 6562589
4-butyl-4-hydroxy-3,5,5-trimethyl-2-oxooxolane-3-carbonitrile
CID 13115552
3-butyl-3-hydroxy-1H-indol-2-one
CID 15744776
4-hydroxy-4-pentyl-1,3-dioxetan-2-one
CID 142638506
5-pentoxybicyclo[2.2.1]hept-2-en-7-one
CID 172805896
7-heptylbicyclo[4.1.0]heptan-7-ol
CID 79331994
2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one
CID 139877737

Frequently Asked Questions

What is the IUPAC name of 10-butyl-10-hydroxytricyclo[4.2.1.12,5]deca-3,7-dien-9-one?
The IUPAC name of 10-butyl-10-hydroxytricyclo[4.2.1.12,5]deca-3,7-dien-9-one (CID 570790) is 10-butyl-10-hydroxytricyclo[4.2.1.12,5]deca-3,7-dien-9-one.
What is the SMILES notation for 10-butyl-10-hydroxytricyclo[4.2.1.12,5]deca-3,7-dien-9-one?
The canonical SMILES for 10-butyl-10-hydroxytricyclo[4.2.1.12,5]deca-3,7-dien-9-one is CCCCC1(O)C2C=CC1C1C=CC2C1=O.
What is the InChIKey of 10-butyl-10-hydroxytricyclo[4.2.1.12,5]deca-3,7-dien-9-one?
The InChIKey is RZZGLZLZWPZOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-2-3-8-14(16)11-6-7-12(14)10-5-4-9(11)13(10)15/h4-7,9-12,16H,2-3,8H2,1H3.
What are the key properties of 10-butyl-10-hydroxytricyclo[4.2.1.12,5]deca-3,7-dien-9-one?
10-butyl-10-hydroxytricyclo[4.2.1.12,5]deca-3,7-dien-9-one has a molecular weight of 218.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butyl-10-hydroxytricyclo[4.2.1.12,5]deca-3,7-dien-9-one is sourced from PubChem (CID 570790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).