2-methyl-4-(oxan-2-yloxycarbonyl)penta-2,4-dienoic acid

C12H16O5 — CID 131986537

IUPAC2-methyl-4-(oxan-2-yloxycarbonyl)penta-2,4-dienoic acid
SMILESC=C(C=C(C)C(=O)O)C(=O)OC1CCCCO1
InChIInChI=1S/C12H16O5/c1-8(11(13)14)7-9(2)12(15)17-10-5-3-4-6-16-10/h7,10H,2-6H2,1H3,(H,13,14)
InChIKeyYNKIIJCMUDRDAA-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.64
Rot. Bonds4

About 2-methyl-4-(oxan-2-yloxycarbonyl)penta-2,4-dienoic acid

2-methyl-4-(oxan-2-yloxycarbonyl)penta-2,4-dienoic acid (PubChem CID 131986537) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 2-methyl-4-(oxan-2-yloxycarbonyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name2-methyl-4-(oxan-2-yloxycarbonyl)penta-2,4-dienoic acid
PubChem CID131986537
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name2-methyl-4-(oxan-2-yloxycarbonyl)penta-2,4-dienoic acid
SMILESC=C(C=C(C)C(=O)O)C(=O)OC1CCCCO1
InChIInChI=1S/C12H16O5/c1-8(11(13)14)7-9(2)12(15)17-10-5-3-4-6-16-10/h7,10H,2-6H2,1H3,(H,13,14)
InChIKeyYNKIIJCMUDRDAA-UHFFFAOYSA-N
XLogP1.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxan-2-yl 2-methylbut-2-enoate
CID 68809756
2-methyl-5-(oxan-2-yloxycarbonyl)hexa-2,5-dienoic acid;2,3,3-tri(cyclodecyl)prop-2-enoic acid
CID 67600996
2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid
CID 154081225
2-methylprop-2-enoic acid;oxolan-2-yl prop-2-enoate
CID 159532508
oxan-2-yl 4-methylpent-4-enoate
CID 11008908
oxan-2-yl 2-bromo-2-methylpropanoate
CID 12570457
1-adamantyl 2-methylprop-2-enoate;oxan-2-yl 2-hydroxyprop-2-enoate
CID 67611602
[6-[(E)-3-(oxan-2-yloxy)-3-oxoprop-1-enyl]oxan-2-yl] 2-methylprop-2-enoate
CID 146262842
oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
oxolan-2-yl 2-methylprop-2-eneperoxoate
CID 141130125
oxolan-2-yl 2-(prop-2-enoxymethyl)prop-2-enoate
CID 134229836
4-(9H-fluoren-9-yloxycarbonyl)-2-methylpenta-2,4-dienoic acid
CID 175370166

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(oxan-2-yloxycarbonyl)penta-2,4-dienoic acid?
The IUPAC name of 2-methyl-4-(oxan-2-yloxycarbonyl)penta-2,4-dienoic acid (CID 131986537) is 2-methyl-4-(oxan-2-yloxycarbonyl)penta-2,4-dienoic acid.
What is the SMILES notation for 2-methyl-4-(oxan-2-yloxycarbonyl)penta-2,4-dienoic acid?
The canonical SMILES for 2-methyl-4-(oxan-2-yloxycarbonyl)penta-2,4-dienoic acid is C=C(C=C(C)C(=O)O)C(=O)OC1CCCCO1.
What is the InChIKey of 2-methyl-4-(oxan-2-yloxycarbonyl)penta-2,4-dienoic acid?
The InChIKey is YNKIIJCMUDRDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-8(11(13)14)7-9(2)12(15)17-10-5-3-4-6-16-10/h7,10H,2-6H2,1H3,(H,13,14).
What are the key properties of 2-methyl-4-(oxan-2-yloxycarbonyl)penta-2,4-dienoic acid?
2-methyl-4-(oxan-2-yloxycarbonyl)penta-2,4-dienoic acid has a molecular weight of 240.25 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(oxan-2-yloxycarbonyl)penta-2,4-dienoic acid is sourced from PubChem (CID 131986537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).