(3-formyl-8-tricyclo[4.3.0.02,4]nonanyl) acetate

C12H16O3 — CID 14031022

IUPAC(3-formyl-8-tricyclo[4.3.0.02,4]nonanyl) acetate
SMILESCC(=O)OC1CC2CC3C(C=O)C3C2C1
InChIInChI=1S/C12H16O3/c1-6(14)15-8-2-7-3-10-11(5-13)12(10)9(7)4-8/h5,7-12H,2-4H2,1H3
InChIKeyQLXIRCODCUCKNL-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.41
Rot. Bonds2

About (3-formyl-8-tricyclo[4.3.0.02,4]nonanyl) acetate

(3-formyl-8-tricyclo[4.3.0.02,4]nonanyl) acetate (PubChem CID 14031022) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3-formyl-8-tricyclo[4.3.0.02,4]nonanyl) acetate.

Molecular Properties

Compound Name(3-formyl-8-tricyclo[4.3.0.02,4]nonanyl) acetate
PubChem CID14031022
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3-formyl-8-tricyclo[4.3.0.02,4]nonanyl) acetate
SMILESCC(=O)OC1CC2CC3C(C=O)C3C2C1
InChIInChI=1S/C12H16O3/c1-6(14)15-8-2-7-3-10-11(5-13)12(10)9(7)4-8/h5,7-12H,2-4H2,1H3
InChIKeyQLXIRCODCUCKNL-UHFFFAOYSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate
CID 853444
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate
CID 142155546
3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate
CID 594790
(4-acetyloxy-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate;(8-acetyloxy-3-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 160519304
[(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate
CID 134901795
[(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate
CID 124836742
[(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate
CID 56653848
[(2R,4aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] acetate
CID 123494192
[(1R,3aR,5R,6S,7S,7aR)-7-formyl-3-hydroxy-1,6-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl] acetate
CID 130351843
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
[(2R,6R)-6-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] acetate
CID 6427576
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 70197099

Frequently Asked Questions

What is the IUPAC name of (3-formyl-8-tricyclo[4.3.0.02,4]nonanyl) acetate?
The IUPAC name of (3-formyl-8-tricyclo[4.3.0.02,4]nonanyl) acetate (CID 14031022) is (3-formyl-8-tricyclo[4.3.0.02,4]nonanyl) acetate.
What is the SMILES notation for (3-formyl-8-tricyclo[4.3.0.02,4]nonanyl) acetate?
The canonical SMILES for (3-formyl-8-tricyclo[4.3.0.02,4]nonanyl) acetate is CC(=O)OC1CC2CC3C(C=O)C3C2C1.
What is the InChIKey of (3-formyl-8-tricyclo[4.3.0.02,4]nonanyl) acetate?
The InChIKey is QLXIRCODCUCKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-6(14)15-8-2-7-3-10-11(5-13)12(10)9(7)4-8/h5,7-12H,2-4H2,1H3.
What are the key properties of (3-formyl-8-tricyclo[4.3.0.02,4]nonanyl) acetate?
(3-formyl-8-tricyclo[4.3.0.02,4]nonanyl) acetate has a molecular weight of 208.26 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyl-8-tricyclo[4.3.0.02,4]nonanyl) acetate is sourced from PubChem (CID 14031022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).