2-hex-5-enoxypropane-1,2,3-tricarboxylic acid

C12H18O7 — CID 87672058

IUPAC2-hex-5-enoxypropane-1,2,3-tricarboxylic acid
SMILESC=CCCCCOC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H18O7/c1-2-3-4-5-6-19-12(11(17)18,7-9(13)14)8-10(15)16/h2H,1,3-8H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyVJJHMGMSHDRIOB-UHFFFAOYSA-N
MW274.27 g/mol
LogP1.13
Rot. Bonds11

About 2-hex-5-enoxypropane-1,2,3-tricarboxylic acid

2-hex-5-enoxypropane-1,2,3-tricarboxylic acid (PubChem CID 87672058) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-hex-5-enoxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hex-5-enoxypropane-1,2,3-tricarboxylic acid
PubChem CID87672058
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name2-hex-5-enoxypropane-1,2,3-tricarboxylic acid
SMILESC=CCCCCOC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H18O7/c1-2-3-4-5-6-19-12(11(17)18,7-9(13)14)8-10(15)16/h2H,1,3-8H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyVJJHMGMSHDRIOB-UHFFFAOYSA-N
XLogP1.13
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hex-5-enoxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hex-5-enoxypropane-1,2,3-tricarboxylic acid (CID 87672058) is 2-hex-5-enoxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hex-5-enoxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hex-5-enoxypropane-1,2,3-tricarboxylic acid is C=CCCCCOC(CC(=O)O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hex-5-enoxypropane-1,2,3-tricarboxylic acid?
The InChIKey is VJJHMGMSHDRIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7/c1-2-3-4-5-6-19-12(11(17)18,7-9(13)14)8-10(15)16/h2H,1,3-8H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-hex-5-enoxypropane-1,2,3-tricarboxylic acid?
2-hex-5-enoxypropane-1,2,3-tricarboxylic acid has a molecular weight of 274.27 g/mol, XLogP of 1.13, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-5-enoxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87672058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).