2-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid

C15H22O6 — CID 18175918

IUPAC2-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C15H22O6/c1-10(2)14(18)20-8-5-9-21-15(19)12-7-4-3-6-11(12)13(16)17/h11-12H,1,3-9H2,2H3,(H,16,17)
InChIKeyYMFWPQPFCWTQAN-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.93
Rot. Bonds7

About 2-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid

2-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 18175918) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is 2-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID18175918
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name2-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C15H22O6/c1-10(2)14(18)20-8-5-9-21-15(19)12-7-4-3-6-11(12)13(16)17/h11-12H,1,3-9H2,2H3,(H,16,17)
InChIKeyYMFWPQPFCWTQAN-UHFFFAOYSA-N
XLogP1.93
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid (CID 18175918) is 2-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid is C=C(C)C(=O)OCCCOC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is YMFWPQPFCWTQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-10(2)14(18)20-8-5-9-21-15(19)12-7-4-3-6-11(12)13(16)17/h11-12H,1,3-9H2,2H3,(H,16,17).
What are the key properties of 2-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid?
2-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 298.33 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18175918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).