ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

C16H24O6 — CID 174903324

IUPACethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCCOC(=O)C1CCC2OC2C1.O=C(O)C1CCC2OC2C1
InChIInChI=1S/C9H14O3.C7H10O3/c1-2-11-9(10)6-3-4-7-8(5-6)12-7;8-7(9)4-1-2-5-6(3-4)10-5/h6-8H,2-5H2,1H3;4-6H,1-3H2,(H,8,9)
InChIKeyJNJHSNIPKVWMOT-UHFFFAOYSA-N
MW312.36 g/mol
LogP1.76
Rot. Bonds3

About ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 174903324) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID174903324
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Nameethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCCOC(=O)C1CCC2OC2C1.O=C(O)C1CCC2OC2C1
InChIInChI=1S/C9H14O3.C7H10O3/c1-2-11-9(10)6-3-4-7-8(5-6)12-7;8-7(9)4-1-2-5-6(3-4)10-5/h6-8H,2-5H2,1H3;4-6H,1-3H2,(H,8,9)
InChIKeyJNJHSNIPKVWMOT-UHFFFAOYSA-N
XLogP1.76
TPSA88.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 57416186
(3R)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87620836
6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
CID 163840432
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
(4-ethylcyclohexyl)methyl (1R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 155483082
[4-[[(1S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl (1S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89484746
[4-[[(1R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146369656
ethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143374495
amino 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 152950134
[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 166762136
3-(4-ethoxycarbonylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103549697
4-hydroxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 149054269

Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (CID 174903324) is ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is CCOC(=O)C1CCC2OC2C1.O=C(O)C1CCC2OC2C1.
What is the InChIKey of ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is JNJHSNIPKVWMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3.C7H10O3/c1-2-11-9(10)6-3-4-7-8(5-6)12-7;8-7(9)4-1-2-5-6(3-4)10-5/h6-8H,2-5H2,1H3;4-6H,1-3H2,(H,8,9).
What are the key properties of ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 312.36 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 174903324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).