3-(6-carboxy-3-methylhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C15H22O5 — CID 54541491

IUPAC3-(6-carboxy-3-methylhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(=CCC1C2CCC(O2)C1C(=O)O)CCCC(=O)O
InChIInChI=1S/C15H22O5/c1-9(3-2-4-13(16)17)5-6-10-11-7-8-12(20-11)14(10)15(18)19/h5,10-12,14H,2-4,6-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyZDMXSBHJNNMJLK-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.46
Rot. Bonds7

About 3-(6-carboxy-3-methylhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-(6-carboxy-3-methylhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 54541491) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-(6-carboxy-3-methylhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(6-carboxy-3-methylhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID54541491
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name3-(6-carboxy-3-methylhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(=CCC1C2CCC(O2)C1C(=O)O)CCCC(=O)O
InChIInChI=1S/C15H22O5/c1-9(3-2-4-13(16)17)5-6-10-11-7-8-12(20-11)14(10)15(18)19/h5,10-12,14H,2-4,6-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyZDMXSBHJNNMJLK-UHFFFAOYSA-N
XLogP2.46
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 54300020
3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 144845988
(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
(1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351997
7-[(1S,2S,3R,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510753
7-[(1S,2S,3S,4S)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510752
(Z)-7-[(1S,2S,3R,4R)-3-amino-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411400
(Z)-7-[(1S,2S,3S,4R)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67875287
potassium (1R,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 85469394
7-[(1R,2R,3S,4S)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54220340
(Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70591622
(Z)-7-[(1R,2R,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411698

Frequently Asked Questions

What is the IUPAC name of 3-(6-carboxy-3-methylhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(6-carboxy-3-methylhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 54541491) is 3-(6-carboxy-3-methylhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(6-carboxy-3-methylhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(6-carboxy-3-methylhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CC(=CCC1C2CCC(O2)C1C(=O)O)CCCC(=O)O.
What is the InChIKey of 3-(6-carboxy-3-methylhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZDMXSBHJNNMJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-9(3-2-4-13(16)17)5-6-10-11-7-8-12(20-11)14(10)15(18)19/h5,10-12,14H,2-4,6-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-(6-carboxy-3-methylhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-(6-carboxy-3-methylhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-carboxy-3-methylhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 54541491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).