(4-methyl-9-pentacyclo[4.3.0.02,4.03,8.05,7]nonanyl) acetate

C12H14O2 — CID 131855065

IUPAC(4-methyl-9-pentacyclo[4.3.0.02,4.03,8.05,7]nonanyl) acetate
SMILESCC(=O)OC1C2C3C4C1C1C2C1(C)C34
InChIInChI=1S/C12H14O2/c1-3(13)14-11-6-4-5-7(11)10-9(6)12(10,2)8(4)5/h4-11H,1-2H3
InChIKeyAPXCHOULAIGMPM-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.31
Rot. Bonds1

About (4-methyl-9-pentacyclo[4.3.0.02,4.03,8.05,7]nonanyl) acetate

(4-methyl-9-pentacyclo[4.3.0.02,4.03,8.05,7]nonanyl) acetate (PubChem CID 131855065) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (4-methyl-9-pentacyclo[4.3.0.02,4.03,8.05,7]nonanyl) acetate.

Molecular Properties

Compound Name(4-methyl-9-pentacyclo[4.3.0.02,4.03,8.05,7]nonanyl) acetate
PubChem CID131855065
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(4-methyl-9-pentacyclo[4.3.0.02,4.03,8.05,7]nonanyl) acetate
SMILESCC(=O)OC1C2C3C4C1C1C2C1(C)C34
InChIInChI=1S/C12H14O2/c1-3(13)14-11-6-4-5-7(11)10-9(6)12(10,2)8(4)5/h4-11H,1-2H3
InChIKeyAPXCHOULAIGMPM-UHFFFAOYSA-N
XLogP1.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
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CID 45050308
[(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,3S,5S,6R,7S,8S)-3,5,6-triacetyloxy-7,8-dichloro-2-bicyclo[2.2.2]octanyl] acetate
CID 91526415
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
[(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 44573194
[(1R,2S,6S,7S,8R,9R)-8-hydroxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 101244227
[(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate
CID 853444
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate
CID 101132735
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1S,2S,3S,5R,6R,7R)-4,5-diacetyloxy-10,10-dimethoxy-3-tricyclo[5.2.1.02,6]decanyl] acetate
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Frequently Asked Questions

What is the IUPAC name of (4-methyl-9-pentacyclo[4.3.0.02,4.03,8.05,7]nonanyl) acetate?
The IUPAC name of (4-methyl-9-pentacyclo[4.3.0.02,4.03,8.05,7]nonanyl) acetate (CID 131855065) is (4-methyl-9-pentacyclo[4.3.0.02,4.03,8.05,7]nonanyl) acetate.
What is the SMILES notation for (4-methyl-9-pentacyclo[4.3.0.02,4.03,8.05,7]nonanyl) acetate?
The canonical SMILES for (4-methyl-9-pentacyclo[4.3.0.02,4.03,8.05,7]nonanyl) acetate is CC(=O)OC1C2C3C4C1C1C2C1(C)C34.
What is the InChIKey of (4-methyl-9-pentacyclo[4.3.0.02,4.03,8.05,7]nonanyl) acetate?
The InChIKey is APXCHOULAIGMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-3(13)14-11-6-4-5-7(11)10-9(6)12(10,2)8(4)5/h4-11H,1-2H3.
What are the key properties of (4-methyl-9-pentacyclo[4.3.0.02,4.03,8.05,7]nonanyl) acetate?
(4-methyl-9-pentacyclo[4.3.0.02,4.03,8.05,7]nonanyl) acetate has a molecular weight of 190.24 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-9-pentacyclo[4.3.0.02,4.03,8.05,7]nonanyl) acetate is sourced from PubChem (CID 131855065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).