[3-(diethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol

C13H24O3 — CID 12800688

IUPAC[3-(diethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol
SMILESCCOC(OCC)C1C2CCC(C2)C1CO
InChIInChI=1S/C13H24O3/c1-3-15-13(16-4-2)12-10-6-5-9(7-10)11(12)8-14/h9-14H,3-8H2,1-2H3
InChIKeyKQEGTNYEJIOGBH-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.04
Rot. Bonds6

About [3-(diethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol

[3-(diethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol (PubChem CID 12800688) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is [3-(diethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol.

Molecular Properties

Compound Name[3-(diethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol
PubChem CID12800688
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name[3-(diethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol
SMILESCCOC(OCC)C1C2CCC(C2)C1CO
InChIInChI=1S/C13H24O3/c1-3-15-13(16-4-2)12-10-6-5-9(7-10)11(12)8-14/h9-14H,3-8H2,1-2H3
InChIKeyKQEGTNYEJIOGBH-UHFFFAOYSA-N
XLogP2.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S,3aS,4aR,8aR,8bS)-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-1-ol
CID 14527126
2-(3,3-Diethoxy-2-methylpropyl)bicyclo[2.2.1]heptane
CID 103605
2-(3,3-Dimethoxy-2-methylpropyl)bicyclo[2.2.1]heptane
CID 103606
(+)-14,15-Epoxy-thapsan-14-ol
CID 11379426
2-(2,2-Dimethoxyethyl)bicyclo[2.2.1]heptane
CID 146049150
(1R,3aS,4aS,8aS,8bS)-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-1-ol
CID 135020352
1,3-Dimethoxyoctahydro-4,7-methano-2-benzofuran
CID 13031344
4,7-Methanoisobenzofuran-1-ol, octahydro-
CID 13504705
(1S,2R,6R,7R)-4-oxatricyclo[5.2.1.02,6]decan-3-ol
CID 13504706
2-[[3-(1,3-Dioxolan-2-yl)-2-bicyclo[2.2.1]heptanyl]methoxy]ethanol
CID 14254587
4a,8,8,8a-Tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-1-ol
CID 14527125
3-Methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol
CID 15594969

Frequently Asked Questions

What is the IUPAC name of [3-(diethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol?
The IUPAC name of [3-(diethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol (CID 12800688) is [3-(diethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol.
What is the SMILES notation for [3-(diethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol?
The canonical SMILES for [3-(diethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol is CCOC(OCC)C1C2CCC(C2)C1CO.
What is the InChIKey of [3-(diethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol?
The InChIKey is KQEGTNYEJIOGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-3-15-13(16-4-2)12-10-6-5-9(7-10)11(12)8-14/h9-14H,3-8H2,1-2H3.
What are the key properties of [3-(diethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol?
[3-(diethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol has a molecular weight of 228.33 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethoxymethyl)-2-bicyclo[2.2.1]heptanyl]methanol is sourced from PubChem (CID 12800688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).