4-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-5-ene-3-carboxylic acid

C16H24O5 — CID 175018771

IUPAC4-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-5-ene-3-carboxylic acid
SMILESCCCCC(CC)COC(=O)C1C=C2OC2CC1C(=O)O
InChIInChI=1S/C16H24O5/c1-3-5-6-10(4-2)9-20-16(19)12-8-14-13(21-14)7-11(12)15(17)18/h8,10-13H,3-7,9H2,1-2H3,(H,17,18)
InChIKeyMXZXRGUFQQFPGJ-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.75
Rot. Bonds8

About 4-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-5-ene-3-carboxylic acid

4-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-5-ene-3-carboxylic acid (PubChem CID 175018771) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 4-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-5-ene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-5-ene-3-carboxylic acid
PubChem CID175018771
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name4-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-5-ene-3-carboxylic acid
SMILESCCCCC(CC)COC(=O)C1C=C2OC2CC1C(=O)O
InChIInChI=1S/C16H24O5/c1-3-5-6-10(4-2)9-20-16(19)12-8-14-13(21-14)7-11(12)15(17)18/h8,10-13H,3-7,9H2,1-2H3,(H,17,18)
InChIKeyMXZXRGUFQQFPGJ-UHFFFAOYSA-N
XLogP2.75
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-5-ene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate
CID 174160323
bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid
CID 158794518
5-(2-ethylhexoxycarbonyl)oxolane-2,3,4-tricarboxylic acid
CID 164916098
2-ethylhexyl 4-(methylamino)oxolane-3-carboxylate
CID 66265491
2-ethylhexyl 2-methylpiperidine-4-carboxylate
CID 106743792
acetic acid;2-ethylhexyl acetate
CID 159619780
bis(2-ethylhexyl) (1R,2R,3R,4R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 101245070
bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate
CID 137368086
1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate
CID 66984605
2-ethylhexyl 1-methyl-5-oxopyrrolidine-3-carboxylate
CID 54759486
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-5-ene-3-carboxylic acid?
The IUPAC name of 4-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-5-ene-3-carboxylic acid (CID 175018771) is 4-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-5-ene-3-carboxylic acid.
What is the SMILES notation for 4-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-5-ene-3-carboxylic acid?
The canonical SMILES for 4-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-5-ene-3-carboxylic acid is CCCCC(CC)COC(=O)C1C=C2OC2CC1C(=O)O.
What is the InChIKey of 4-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-5-ene-3-carboxylic acid?
The InChIKey is MXZXRGUFQQFPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-3-5-6-10(4-2)9-20-16(19)12-8-14-13(21-14)7-11(12)15(17)18/h8,10-13H,3-7,9H2,1-2H3,(H,17,18).
What are the key properties of 4-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-5-ene-3-carboxylic acid?
4-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-5-ene-3-carboxylic acid has a molecular weight of 296.36 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexoxycarbonyl)-7-oxabicyclo[4.1.0]hept-5-ene-3-carboxylic acid is sourced from PubChem (CID 175018771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).