2-[1-(4-methyl-3-oxopent-4-enoxy)ethylperoxycarbonyl]cyclohexane-1-carboxylic acid

C16H24O7 — CID 175363961

IUPAC2-[1-(4-methyl-3-oxopent-4-enoxy)ethylperoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)CCOC(C)OOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C16H24O7/c1-10(2)14(17)8-9-21-11(3)22-23-16(20)13-7-5-4-6-12(13)15(18)19/h11-13H,1,4-9H2,2-3H3,(H,18,19)
InChIKeyZDQBTTXKEDDKPH-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.25
Rot. Bonds9

About 2-[1-(4-methyl-3-oxopent-4-enoxy)ethylperoxycarbonyl]cyclohexane-1-carboxylic acid

2-[1-(4-methyl-3-oxopent-4-enoxy)ethylperoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 175363961) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-[1-(4-methyl-3-oxopent-4-enoxy)ethylperoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-(4-methyl-3-oxopent-4-enoxy)ethylperoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID175363961
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name2-[1-(4-methyl-3-oxopent-4-enoxy)ethylperoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)CCOC(C)OOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C16H24O7/c1-10(2)14(17)8-9-21-11(3)22-23-16(20)13-7-5-4-6-12(13)15(18)19/h11-13H,1,4-9H2,2-3H3,(H,18,19)
InChIKeyZDQBTTXKEDDKPH-UHFFFAOYSA-N
XLogP2.25
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-methylprop-2-enoyloxy)ethylperoxycarbonyl]cyclohexane-1-carboxylic acid
CID 175477136
trans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid
CID 11903798
cis-(1R,2S)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid
CID 11903802
trans-(1R,2R)-2-(3-methylbutanoyl)cyclohexane-1-carboxylic acid
CID 124669057
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473603
bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate
CID 118237282
bis(2-methylprop-2-enoyl) cyclohexane-1,2-dicarboxylate
CID 87249059
2-[1-(2-carboxycyclohexyl)ethenyl]cyclohexane-1-carboxylic acid
CID 177009051
(1S)-2-acetylcyclohexane-1-carboxylic acid
CID 126517131
2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid
CID 102105765

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-3-oxopent-4-enoxy)ethylperoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[1-(4-methyl-3-oxopent-4-enoxy)ethylperoxycarbonyl]cyclohexane-1-carboxylic acid (CID 175363961) is 2-[1-(4-methyl-3-oxopent-4-enoxy)ethylperoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[1-(4-methyl-3-oxopent-4-enoxy)ethylperoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[1-(4-methyl-3-oxopent-4-enoxy)ethylperoxycarbonyl]cyclohexane-1-carboxylic acid is C=C(C)C(=O)CCOC(C)OOC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[1-(4-methyl-3-oxopent-4-enoxy)ethylperoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZDQBTTXKEDDKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O7/c1-10(2)14(17)8-9-21-11(3)22-23-16(20)13-7-5-4-6-12(13)15(18)19/h11-13H,1,4-9H2,2-3H3,(H,18,19).
What are the key properties of 2-[1-(4-methyl-3-oxopent-4-enoxy)ethylperoxycarbonyl]cyclohexane-1-carboxylic acid?
2-[1-(4-methyl-3-oxopent-4-enoxy)ethylperoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 328.36 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-3-oxopent-4-enoxy)ethylperoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175363961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).