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

C15H20O6 — CID 170849876

IUPAC2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexene-1-carboxylic acid
SMILESC=C(C)C(=O)OC(C)COC(=O)C1=C(C(=O)O)CCCC1
InChIInChI=1S/C15H20O6/c1-9(2)14(18)21-10(3)8-20-15(19)12-7-5-4-6-11(12)13(16)17/h10H,1,4-8H2,2-3H3,(H,16,17)
InChIKeyAHJNNUXUODRTQT-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.99
Rot. Bonds6

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

2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexene-1-carboxylic acid (PubChem CID 170849876) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexene-1-carboxylic acid
PubChem CID170849876
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexene-1-carboxylic acid
SMILESC=C(C)C(=O)OC(C)COC(=O)C1=C(C(=O)O)CCCC1
InChIInChI=1S/C15H20O6/c1-9(2)14(18)21-10(3)8-20-15(19)12-7-5-4-6-11(12)13(16)17/h10H,1,4-8H2,2-3H3,(H,16,17)
InChIKeyAHJNNUXUODRTQT-UHFFFAOYSA-N
XLogP1.99
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tonkinelin
CID 3083512
(2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
CID 10099194
Cohibin A
CID 131751147
Artemoin C
CID 129011026
Artemoin B
CID 129011027
Artemoin A
CID 129011028
Artemoin D
CID 131751462
(2S)-4-[(15S,16S)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one
CID 44428689
Syributin 2
CID 9994961
(5S)-3-((15R,16R,19Z)-15,16-Dihydroxy-19-dotriaconten-1-yl)-5-methyl-2(5H)-furanone
CID 101058964
3-(11,12-Dihydroxy-15,19-dotriacontadienyl)-5-methyl-2(5H)-furanone, 9CI
CID 131750907
4-[(Z)-11,12-dihydroxytriacont-15-enyl]-2-methyl-2H-furan-5-one
CID 131751148

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexene-1-carboxylic acid (CID 170849876) is 2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexene-1-carboxylic acid is C=C(C)C(=O)OC(C)COC(=O)C1=C(C(=O)O)CCCC1.
What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexene-1-carboxylic acid?
The InChIKey is AHJNNUXUODRTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-9(2)14(18)21-10(3)8-20-15(19)12-7-5-4-6-11(12)13(16)17/h10H,1,4-8H2,2-3H3,(H,16,17).
What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexene-1-carboxylic acid?
2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexene-1-carboxylic acid has a molecular weight of 296.32 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoyloxy)propoxycarbonyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 170849876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).