4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]dec-4-en-3-one

C13H18O2 — CID 73228783

IUPAC4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESO=C1C(CCCO)=CC2C3CCC(C3)C12
InChIInChI=1S/C13H18O2/c14-5-1-2-10-7-11-8-3-4-9(6-8)12(11)13(10)15/h7-9,11-12,14H,1-6H2
InChIKeySGDAONFSYKCZTC-UHFFFAOYSA-N
MW206.28 g/mol
LogP1.93
Rot. Bonds3

About 4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]dec-4-en-3-one

4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 73228783) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID73228783
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESO=C1C(CCCO)=CC2C3CCC(C3)C12
InChIInChI=1S/C13H18O2/c14-5-1-2-10-7-11-8-3-4-9(6-8)12(11)13(10)15/h7-9,11-12,14H,1-6H2
InChIKeySGDAONFSYKCZTC-UHFFFAOYSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S,5S,6S,7R,10R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one
CID 162800645
(1R,5S,6R)-5-(hydroxymethyl)-5,9,10-trimethyltricyclo[4.3.3.01,6]dodec-8-en-7-one
CID 134855023
(1R,2R,6R,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 134899827
(1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 134899924
(1S,2S,5R,6S,7R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one
CID 21635652
2-Hydroxy-1-(8-tricyclo[5.2.1.02,6]deca-3,8-dienyl)ethanone
CID 145756233
(1S,2R,4E,5R,6R,7R)-4-[(3S)-3-hydroxyoctylidene]-5-prop-2-enyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 156030892
(4E)-4-[(3S)-3-hydroxyoctylidene]-5-prop-2-enyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 156030902
1-(2-Bicyclo[2.2.1]heptanyl)-1-hydroxypent-3-en-2-one
CID 178262936
Dictyterpenoid B
CID 11012037
(1S,2S,6S,7R)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]dec-4-en-3-one
CID 16059637
(1S,5R,7R)-2-(hydroxymethyl)-10-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]tricyclo[5.2.1.02,6]dec-3-en-8-one
CID 21776281

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of 4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]dec-4-en-3-one (CID 73228783) is 4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for 4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for 4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]dec-4-en-3-one is O=C1C(CCCO)=CC2C3CCC(C3)C12.
What is the InChIKey of 4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is SGDAONFSYKCZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c14-5-1-2-10-7-11-8-3-4-9(6-8)12(11)13(10)15/h7-9,11-12,14H,1-6H2.
What are the key properties of 4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]dec-4-en-3-one?
4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 206.28 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 73228783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).