1-[2-(2-carboxyprop-1-enoxy)propyl]cyclohexane-1,2-dicarboxylic acid

C15H22O7 — CID 67660893

IUPAC1-[2-(2-carboxyprop-1-enoxy)propyl]cyclohexane-1,2-dicarboxylic acid
SMILESCC(=COC(C)CC1(C(=O)O)CCCCC1C(=O)O)C(=O)O
InChIInChI=1S/C15H22O7/c1-9(12(16)17)8-22-10(2)7-15(14(20)21)6-4-3-5-11(15)13(18)19/h8,10-11H,3-7H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyUDXPTWYNDKEAHG-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.12
Rot. Bonds7

About 1-[2-(2-carboxyprop-1-enoxy)propyl]cyclohexane-1,2-dicarboxylic acid

1-[2-(2-carboxyprop-1-enoxy)propyl]cyclohexane-1,2-dicarboxylic acid (PubChem CID 67660893) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is 1-[2-(2-carboxyprop-1-enoxy)propyl]cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-[2-(2-carboxyprop-1-enoxy)propyl]cyclohexane-1,2-dicarboxylic acid
PubChem CID67660893
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name1-[2-(2-carboxyprop-1-enoxy)propyl]cyclohexane-1,2-dicarboxylic acid
SMILESCC(=COC(C)CC1(C(=O)O)CCCCC1C(=O)O)C(=O)O
InChIInChI=1S/C15H22O7/c1-9(12(16)17)8-22-10(2)7-15(14(20)21)6-4-3-5-11(15)13(18)19/h8,10-11H,3-7H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyUDXPTWYNDKEAHG-UHFFFAOYSA-N
XLogP2.12
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-carboxyprop-1-enoxy)propyl]cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1-[2-(2-carboxyprop-1-enoxy)propyl]cyclohexane-1,2-dicarboxylic acid (CID 67660893) is 1-[2-(2-carboxyprop-1-enoxy)propyl]cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-[2-(2-carboxyprop-1-enoxy)propyl]cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1-[2-(2-carboxyprop-1-enoxy)propyl]cyclohexane-1,2-dicarboxylic acid is CC(=COC(C)CC1(C(=O)O)CCCCC1C(=O)O)C(=O)O.
What is the InChIKey of 1-[2-(2-carboxyprop-1-enoxy)propyl]cyclohexane-1,2-dicarboxylic acid?
The InChIKey is UDXPTWYNDKEAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O7/c1-9(12(16)17)8-22-10(2)7-15(14(20)21)6-4-3-5-11(15)13(18)19/h8,10-11H,3-7H2,1-2H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 1-[2-(2-carboxyprop-1-enoxy)propyl]cyclohexane-1,2-dicarboxylic acid?
1-[2-(2-carboxyprop-1-enoxy)propyl]cyclohexane-1,2-dicarboxylic acid has a molecular weight of 314.33 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-carboxyprop-1-enoxy)propyl]cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 67660893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).