(8-ethyl-5-hydroxy-8-methyl-9-tricyclo[4.2.1.02,4]nonanyl)methyl benzoate

C20H26O3 — CID 123850252

IUPAC(8-ethyl-5-hydroxy-8-methyl-9-tricyclo[4.2.1.02,4]nonanyl)methyl benzoate
SMILESCCC1(C)CC2C(O)C3CC3C1C2COC(=O)c1ccccc1
InChIInChI=1S/C20H26O3/c1-3-20(2)10-15-16(17(20)13-9-14(13)18(15)21)11-23-19(22)12-7-5-4-6-8-12/h4-8,13-18,21H,3,9-11H2,1-2H3
InChIKeyHSGKPDVMEFWNHD-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.52
Rot. Bonds4

About (8-ethyl-5-hydroxy-8-methyl-9-tricyclo[4.2.1.02,4]nonanyl)methyl benzoate

(8-ethyl-5-hydroxy-8-methyl-9-tricyclo[4.2.1.02,4]nonanyl)methyl benzoate (PubChem CID 123850252) has the molecular formula C20H26O3 and a molecular weight of 314.42 g/mol. Its IUPAC name is (8-ethyl-5-hydroxy-8-methyl-9-tricyclo[4.2.1.02,4]nonanyl)methyl benzoate.

Molecular Properties

Compound Name(8-ethyl-5-hydroxy-8-methyl-9-tricyclo[4.2.1.02,4]nonanyl)methyl benzoate
PubChem CID123850252
Molecular FormulaC20H26O3
Molecular Weight314.42 g/mol
Exact Mass314.19
IUPAC Name(8-ethyl-5-hydroxy-8-methyl-9-tricyclo[4.2.1.02,4]nonanyl)methyl benzoate
SMILESCCC1(C)CC2C(O)C3CC3C1C2COC(=O)c1ccccc1
InChIInChI=1S/C20H26O3/c1-3-20(2)10-15-16(17(20)13-9-14(13)18(15)21)11-23-19(22)12-7-5-4-6-8-12/h4-8,13-18,21H,3,9-11H2,1-2H3
InChIKeyHSGKPDVMEFWNHD-UHFFFAOYSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8-ethyl-5-hydroxy-8-methyl-9-tricyclo[4.2.1.02,4]nonanyl)methyl benzoate with MolForge

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Related Compounds

[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[(1R,2S,4S)-2,3-dibenzoyloxy-4-hydroxycyclopentyl]methyl benzoate
CID 140504984
[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10823698
(2,2-dimethyl-4-oxocyclobutyl)methyl benzoate
CID 11207010
[(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate
CID 122213076
[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane
CID 155714321
[4-(benzoyloxymethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl benzoate
CID 59525180
ethyl benzoate;toluene
CID 23150750
(1-methylcyclopropyl)methyl benzoate
CID 10465127
CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of (8-ethyl-5-hydroxy-8-methyl-9-tricyclo[4.2.1.02,4]nonanyl)methyl benzoate?
The IUPAC name of (8-ethyl-5-hydroxy-8-methyl-9-tricyclo[4.2.1.02,4]nonanyl)methyl benzoate (CID 123850252) is (8-ethyl-5-hydroxy-8-methyl-9-tricyclo[4.2.1.02,4]nonanyl)methyl benzoate.
What is the SMILES notation for (8-ethyl-5-hydroxy-8-methyl-9-tricyclo[4.2.1.02,4]nonanyl)methyl benzoate?
The canonical SMILES for (8-ethyl-5-hydroxy-8-methyl-9-tricyclo[4.2.1.02,4]nonanyl)methyl benzoate is CCC1(C)CC2C(O)C3CC3C1C2COC(=O)c1ccccc1.
What is the InChIKey of (8-ethyl-5-hydroxy-8-methyl-9-tricyclo[4.2.1.02,4]nonanyl)methyl benzoate?
The InChIKey is HSGKPDVMEFWNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-3-20(2)10-15-16(17(20)13-9-14(13)18(15)21)11-23-19(22)12-7-5-4-6-8-12/h4-8,13-18,21H,3,9-11H2,1-2H3.
What are the key properties of (8-ethyl-5-hydroxy-8-methyl-9-tricyclo[4.2.1.02,4]nonanyl)methyl benzoate?
(8-ethyl-5-hydroxy-8-methyl-9-tricyclo[4.2.1.02,4]nonanyl)methyl benzoate has a molecular weight of 314.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-5-hydroxy-8-methyl-9-tricyclo[4.2.1.02,4]nonanyl)methyl benzoate is sourced from PubChem (CID 123850252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).