3-(6-ethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid

C15H22O3 — CID 70171071

IUPAC3-(6-ethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid
SMILESCCC1CC2C=CC1(C1CCCC(C(=O)O)C1)O2
InChIInChI=1S/C15H22O3/c1-2-11-9-13-6-7-15(11,18-13)12-5-3-4-10(8-12)14(16)17/h6-7,10-13H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyFLHQXLKKMQLQCX-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.00
Rot. Bonds3

About 3-(6-ethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid

3-(6-ethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 70171071) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-(6-ethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(6-ethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid
PubChem CID70171071
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3-(6-ethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid
SMILESCCC1CC2C=CC1(C1CCCC(C(=O)O)C1)O2
InChIInChI=1S/C15H22O3/c1-2-11-9-13-6-7-15(11,18-13)12-5-3-4-10(8-12)14(16)17/h6-7,10-13H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyFLHQXLKKMQLQCX-UHFFFAOYSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-hydroxyhexyl] 3-[(5R,6R,10R)-2-ethyl-2,6,10-trimethyl-1-oxaspiro[4.5]deca-3,7-dien-6-yl]propanoate
CID 171351206
4-[(1R,4S)-2-[(1E,3Z)-dodeca-1,3-dienyl]-7-oxabicyclo[2.2.1]hept-2-en-1-yl]butanoic acid
CID 44277960
4-[(1R,4S)-2-[(E)-dodec-1-enyl]-7-oxabicyclo[2.2.1]hept-2-en-1-yl]butanoic acid
CID 44277996
7-[(1R,2R,3S,4S)-3-[2-[(E)-hex-2-enoxy]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 18598520
11-Oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686272
4-Methyl-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686335
5-Acetyloxy-6-methyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
CID 21032629
3-(7-Oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid
CID 22618960
Tert-butyl 3-(7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylate
CID 22618978
3-(7-Oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1,2-dicarboxylic acid
CID 22618983
1-(3-Ethyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl)cyclohexane-1-carboxylic acid
CID 22619029
7-[(1R,2R,3S,4S)-3-(2-hex-2-enoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 54329973

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(6-ethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid (CID 70171071) is 3-(6-ethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(6-ethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(6-ethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid is CCC1CC2C=CC1(C1CCCC(C(=O)O)C1)O2.
What is the InChIKey of 3-(6-ethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is FLHQXLKKMQLQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-2-11-9-13-6-7-15(11,18-13)12-5-3-4-10(8-12)14(16)17/h6-7,10-13H,2-5,8-9H2,1H3,(H,16,17).
What are the key properties of 3-(6-ethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid?
3-(6-ethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethyl-7-oxabicyclo[2.2.1]hept-2-en-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70171071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).