3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate

C14H20O2 — CID 594790

IUPAC3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate
SMILESCC(=O)OC1C2CC3CC1C1CC3CC2C1
InChIInChI=1S/C14H20O2/c1-7(15)16-14-12-5-9-6-13(14)11-3-8(9)2-10(12)4-11/h8-14H,2-6H2,1H3
InChIKeyZOYQEXUZBQEKEF-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.62
Rot. Bonds1

About 3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate

3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate (PubChem CID 594790) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate.

Molecular Properties

Compound Name3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate
PubChem CID594790
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate
SMILESCC(=O)OC1C2CC3CC1C1CC3CC2C1
InChIInChI=1S/C14H20O2/c1-7(15)16-14-12-5-9-6-13(14)11-3-8(9)2-10(12)4-11/h8-14H,2-6H2,1H3
InChIKeyZOYQEXUZBQEKEF-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
[(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 6579410
[(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate
CID 853444
[(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate
CID 45091109
[(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
[(1R,2R,4R,7R)-7-acetyloxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 124895533
(6-acetyloxy-3,7-dihydroxy-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-yl) acetate
CID 23158088
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) acetate;phosphanide
CID 162013493
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
[(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate
CID 124920048

Frequently Asked Questions

What is the IUPAC name of 3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate?
The IUPAC name of 3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate (CID 594790) is 3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate.
What is the SMILES notation for 3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate?
The canonical SMILES for 3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate is CC(=O)OC1C2CC3CC1C1CC3CC2C1.
What is the InChIKey of 3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate?
The InChIKey is ZOYQEXUZBQEKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-7(15)16-14-12-5-9-6-13(14)11-3-8(9)2-10(12)4-11/h8-14H,2-6H2,1H3.
What are the key properties of 3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate?
3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate has a molecular weight of 220.31 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate is sourced from PubChem (CID 594790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).