ethane;3-methoxybutyl bicyclo[4.1.0]heptane-3-carboxylate

C17H34O3 — CID 143374453

IUPACethane;3-methoxybutyl bicyclo[4.1.0]heptane-3-carboxylate
SMILESCC.CC.COC(C)CCOC(=O)C1CCC2CC2C1
InChIInChI=1S/C13H22O3.2C2H6/c1-9(15-2)5-6-16-13(14)11-4-3-10-7-12(10)8-11;2*1-2/h9-12H,3-8H2,1-2H3;2*1-2H3
InChIKeyNJWNAIIXGPCTFW-UHFFFAOYSA-N
MW286.46 g/mol
LogP4.44
Rot. Bonds5

About ethane;3-methoxybutyl bicyclo[4.1.0]heptane-3-carboxylate

ethane;3-methoxybutyl bicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 143374453) has the molecular formula C17H34O3 and a molecular weight of 286.46 g/mol. Its IUPAC name is ethane;3-methoxybutyl bicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nameethane;3-methoxybutyl bicyclo[4.1.0]heptane-3-carboxylate
PubChem CID143374453
Molecular FormulaC17H34O3
Molecular Weight286.46 g/mol
Exact Mass286.25
IUPAC Nameethane;3-methoxybutyl bicyclo[4.1.0]heptane-3-carboxylate
SMILESCC.CC.COC(C)CCOC(=O)C1CCC2CC2C1
InChIInChI=1S/C13H22O3.2C2H6/c1-9(15-2)5-6-16-13(14)11-4-3-10-7-12(10)8-11;2*1-2/h9-12H,3-8H2,1-2H3;2*1-2H3
InChIKeyNJWNAIIXGPCTFW-UHFFFAOYSA-N
XLogP4.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methoxybutyl bicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of ethane;3-methoxybutyl bicyclo[4.1.0]heptane-3-carboxylate (CID 143374453) is ethane;3-methoxybutyl bicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for ethane;3-methoxybutyl bicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for ethane;3-methoxybutyl bicyclo[4.1.0]heptane-3-carboxylate is CC.CC.COC(C)CCOC(=O)C1CCC2CC2C1.
What is the InChIKey of ethane;3-methoxybutyl bicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is NJWNAIIXGPCTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3.2C2H6/c1-9(15-2)5-6-16-13(14)11-4-3-10-7-12(10)8-11;2*1-2/h9-12H,3-8H2,1-2H3;2*1-2H3.
What are the key properties of ethane;3-methoxybutyl bicyclo[4.1.0]heptane-3-carboxylate?
ethane;3-methoxybutyl bicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 286.46 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methoxybutyl bicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 143374453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).