(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(methoxymethoxy)propanoate

C23H38O4 — CID 18336220

IUPAC(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(methoxymethoxy)propanoate
SMILESCCC1(OC(=O)CC(OCOC)C2CC3CC2C(C)C3C)CC2CCC1C2
InChIInChI=1S/C23H38O4/c1-5-23(12-16-6-7-18(23)8-16)27-22(24)11-21(26-13-25-4)20-10-17-9-19(20)15(3)14(17)2/h14-21H,5-13H2,1-4H3
InChIKeyBUNLOAQUAIVCLE-UHFFFAOYSA-N
MW378.55 g/mol
LogP4.81
Rot. Bonds8

About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(methoxymethoxy)propanoate

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(methoxymethoxy)propanoate (PubChem CID 18336220) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(methoxymethoxy)propanoate.

Molecular Properties

Compound Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(methoxymethoxy)propanoate
PubChem CID18336220
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(methoxymethoxy)propanoate
SMILESCCC1(OC(=O)CC(OCOC)C2CC3CC2C(C)C3C)CC2CCC1C2
InChIInChI=1S/C23H38O4/c1-5-23(12-16-6-7-18(23)8-16)27-22(24)11-21(26-13-25-4)20-10-17-9-19(20)15(3)14(17)2/h14-21H,5-13H2,1-4H3
InChIKeyBUNLOAQUAIVCLE-UHFFFAOYSA-N
XLogP4.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Borneol Bornylacetat
CID 129637952
(2-Methyl-2-bicyclo[2.2.1]heptanyl) 2-[5-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-fluorobutanoate
CID 59066847
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1-ethoxyethoxy)propanoate
CID 18336217
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 18336218
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336219
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate
CID 18336221
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
CID 18336222
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
CID 18336223
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 18336224
2-O-(methoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 18684318
2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 18684320
[1-(2-Bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18684321

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(methoxymethoxy)propanoate?
The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(methoxymethoxy)propanoate (CID 18336220) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(methoxymethoxy)propanoate.
What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(methoxymethoxy)propanoate?
The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(methoxymethoxy)propanoate is CCC1(OC(=O)CC(OCOC)C2CC3CC2C(C)C3C)CC2CCC1C2.
What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(methoxymethoxy)propanoate?
The InChIKey is BUNLOAQUAIVCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-5-23(12-16-6-7-18(23)8-16)27-22(24)11-21(26-13-25-4)20-10-17-9-19(20)15(3)14(17)2/h14-21H,5-13H2,1-4H3.
What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(methoxymethoxy)propanoate?
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(methoxymethoxy)propanoate has a molecular weight of 378.55 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(methoxymethoxy)propanoate is sourced from PubChem (CID 18336220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).