1-[1-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid

C15H22O6 — CID 175337925

IUPAC1-[1-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid
SMILESC=C(C)C(=O)OC(CC)C1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C15H22O6/c1-4-11(21-13(18)9(2)3)15(14(19)20)8-6-5-7-10(15)12(16)17/h10-11H,2,4-8H2,1,3H3,(H,16,17)(H,19,20)
InChIKeyPEEAKPWZUXKHSR-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.23
Rot. Bonds6

About 1-[1-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid

1-[1-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid (PubChem CID 175337925) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-[1-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-[1-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid
PubChem CID175337925
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name1-[1-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid
SMILESC=C(C)C(=O)OC(CC)C1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C15H22O6/c1-4-11(21-13(18)9(2)3)15(14(19)20)8-6-5-7-10(15)12(16)17/h10-11H,2,4-8H2,1,3H3,(H,16,17)(H,19,20)
InChIKeyPEEAKPWZUXKHSR-UHFFFAOYSA-N
XLogP2.23
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-Cyclohexanedicarboxylic acid, 1-[2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]ethyl] ester
CID 6452386
2-[2-(2-Methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid
CID 18626843
2-Methyl-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 19082550
2-[1-(2-Methylprop-2-enoyloxy)propan-2-yloxycarbonyl]cyclohexane-1-carboxylic acid
CID 21562229
(2-((2-Methyl-1-oxoallyl)oxy)ethyl) hydrogen methylcyclohexane-1,2-dicarboxylate
CID 44151713
cis-(1R,2S)-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118855728
cis-(1S,2R)-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 124301992
2-Methyl-2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]cyclohexane-1-carboxylic acid
CID 170842331
2-[4-(2-Methylprop-2-enoyloxy)butoxycarbonyl]cyclohexane-1-carboxylic acid
CID 18175916
2-[3-(2-Methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid
CID 18175918
1-[2-(2-Methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid
CID 18327178
1-[2-(2-Methylprop-2-enoyloxy)ethyl]cyclohexane-1,4-dicarboxylic acid
CID 18386447

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 1-[1-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid (CID 175337925) is 1-[1-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 1-[1-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 1-[1-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid is C=C(C)C(=O)OC(CC)C1(C(=O)O)CCCCC1C(=O)O.
What is the InChIKey of 1-[1-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid?
The InChIKey is PEEAKPWZUXKHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-4-11(21-13(18)9(2)3)15(14(19)20)8-6-5-7-10(15)12(16)17/h10-11H,2,4-8H2,1,3H3,(H,16,17)(H,19,20).
What are the key properties of 1-[1-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid?
1-[1-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylprop-2-enoyloxy)propyl]cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 175337925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).