2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid

C19H28O9 — CID 58454423

IUPAC2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCCOC(=O)CCOCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C19H28O9/c1-13(2)18(23)27-12-11-26-16(20)7-8-25-9-10-28-19(24)15-6-4-3-5-14(15)17(21)22/h14-15H,1,3-12H2,2H3,(H,21,22)
InChIKeyQXSMKJPOFSKZST-UHFFFAOYSA-N
MW400.42 g/mol
LogP1.49
Rot. Bonds12

About 2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid

2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 58454423) has the molecular formula C19H28O9 and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID58454423
Molecular FormulaC19H28O9
Molecular Weight400.42 g/mol
Exact Mass400.17
IUPAC Name2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCCOC(=O)CCOCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C19H28O9/c1-13(2)18(23)27-12-11-26-16(20)7-8-25-9-10-28-19(24)15-6-4-3-5-14(15)17(21)22/h14-15H,1,3-12H2,2H3,(H,21,22)
InChIKeyQXSMKJPOFSKZST-UHFFFAOYSA-N
XLogP1.49
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid (CID 58454423) is 2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid is C=C(C)C(=O)OCCOC(=O)CCOCCOC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is QXSMKJPOFSKZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O9/c1-13(2)18(23)27-12-11-26-16(20)7-8-25-9-10-28-19(24)15-6-4-3-5-14(15)17(21)22/h14-15H,1,3-12H2,2H3,(H,21,22).
What are the key properties of 2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid?
2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 400.42 g/mol, XLogP of 1.49, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropoxy]ethoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58454423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).