1-ethoxypropyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate

C16H28O3 — CID 20697966

IUPAC1-ethoxypropyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(CC)OC(=O)C1CC2CC1CC2C(C)C
InChIInChI=1S/C16H28O3/c1-5-15(18-6-2)19-16(17)14-9-11-7-12(14)8-13(11)10(3)4/h10-15H,5-9H2,1-4H3
InChIKeyLBFINRSDGCJKPP-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.62
Rot. Bonds6

About 1-ethoxypropyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate

1-ethoxypropyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20697966) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-ethoxypropyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name1-ethoxypropyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20697966
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name1-ethoxypropyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(CC)OC(=O)C1CC2CC1CC2C(C)C
InChIInChI=1S/C16H28O3/c1-5-15(18-6-2)19-16(17)14-9-11-7-12(14)8-13(11)10(3)4/h10-15H,5-9H2,1-4H3
InChIKeyLBFINRSDGCJKPP-UHFFFAOYSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
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

Ethyl bicyclo[2.2.1]hept-2-ylacetate
CID 15312317
Ethyl bicyclo(2.2.1)heptane-2-carboxylate
CID 108540
Ethyl 2,5-endomethylenecyclohexanecarboxylate
CID 21118411
Methyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate
CID 72819476
Ethyl 3-(3,3-dimethylbicyclo[2.2.1]heptan-2-yl)propanoate
CID 14201281
[3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20771656
3-[6-[2-(Ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 21362173
2,2,3,3,4,4,5,5,6,6,7,7,9,9,9-Pentadecafluorononyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624049
2,2,3,3,4,4,5,5,6,6,7,7,9,9-Tetradecafluorononyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624084
3,3,4,4,5,5,6,6,7,7,9,9,10,10,10-Pentadecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624090
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57793468
3,3,5,5,6,6,6-Heptafluorohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57793479

Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 1-ethoxypropyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate (CID 20697966) is 1-ethoxypropyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 1-ethoxypropyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 1-ethoxypropyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate is CCOC(CC)OC(=O)C1CC2CC1CC2C(C)C.
What is the InChIKey of 1-ethoxypropyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LBFINRSDGCJKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-5-15(18-6-2)19-16(17)14-9-11-7-12(14)8-13(11)10(3)4/h10-15H,5-9H2,1-4H3.
What are the key properties of 1-ethoxypropyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate?
1-ethoxypropyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20697966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).