2-(diethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptane

C15H28O2 — CID 146004628

IUPAC2-(diethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCCOC(OCC)C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C15H28O2/c1-6-16-13(17-7-2)12-10-11-8-9-15(12,5)14(11,3)4/h11-13H,6-10H2,1-5H3
InChIKeyYVSAPDVCNGXFNR-UHFFFAOYSA-N
MW240.39 g/mol
LogP3.85
Rot. Bonds5

About 2-(diethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptane

2-(diethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptane (PubChem CID 146004628) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2-(diethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(diethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptane
PubChem CID146004628
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name2-(diethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCCOC(OCC)C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C15H28O2/c1-6-16-13(17-7-2)12-10-11-8-9-15(12,5)14(11,3)4/h11-13H,6-10H2,1-5H3
InChIKeyYVSAPDVCNGXFNR-UHFFFAOYSA-N
XLogP3.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-1-ol
CID 174614678
ethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate
CID 124853315
(1R)-1-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanamine
CID 127035578
(1R)-1-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanamine
CID 129408851
2-(1-hydroperoxy-2,2-dimethylbutyl)-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 21133596
(1S,4R)-2-ethoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 174997448
1,7,7-trimethyl-2-[1-[1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-ynoxy]prop-2-ynyl]bicyclo[2.2.1]heptane
CID 88658712
2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 175145276
(2S)-2-amino-2-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 124853781
2-chloro-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid
CID 22159025
(1R,2R,4S)-1,2,7,7-tetramethylbicyclo[2.2.1]heptane
CID 123374537
[2-ethoxy-1-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)ethyl] acetate;2-methylprop-2-enoic acid
CID 174847715

Frequently Asked Questions

What is the IUPAC name of 2-(diethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptane?
The IUPAC name of 2-(diethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptane (CID 146004628) is 2-(diethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(diethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 2-(diethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptane is CCOC(OCC)C1CC2CCC1(C)C2(C)C.
What is the InChIKey of 2-(diethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptane?
The InChIKey is YVSAPDVCNGXFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-6-16-13(17-7-2)12-10-11-8-9-15(12,5)14(11,3)4/h11-13H,6-10H2,1-5H3.
What are the key properties of 2-(diethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptane?
2-(diethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptane has a molecular weight of 240.39 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxymethyl)-1,7,7-trimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 146004628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).