2-methyl-4-(2-methylpropoxycarbonyl)octa-2,4,6-trienoic acid

C14H20O4 — CID 174733011

IUPAC2-methyl-4-(2-methylpropoxycarbonyl)octa-2,4,6-trienoic acid
SMILESCC=CC=C(C=C(C)C(=O)O)C(=O)OCC(C)C
InChIInChI=1S/C14H20O4/c1-5-6-7-12(8-11(4)13(15)16)14(17)18-9-10(2)3/h5-8,10H,9H2,1-4H3,(H,15,16)
InChIKeySDJBMPZYZIJTHI-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.72
Rot. Bonds6

About 2-methyl-4-(2-methylpropoxycarbonyl)octa-2,4,6-trienoic acid

2-methyl-4-(2-methylpropoxycarbonyl)octa-2,4,6-trienoic acid (PubChem CID 174733011) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-methyl-4-(2-methylpropoxycarbonyl)octa-2,4,6-trienoic acid.

Molecular Properties

Compound Name2-methyl-4-(2-methylpropoxycarbonyl)octa-2,4,6-trienoic acid
PubChem CID174733011
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-methyl-4-(2-methylpropoxycarbonyl)octa-2,4,6-trienoic acid
SMILESCC=CC=C(C=C(C)C(=O)O)C(=O)OCC(C)C
InChIInChI=1S/C14H20O4/c1-5-6-7-12(8-11(4)13(15)16)14(17)18-9-10(2)3/h5-8,10H,9H2,1-4H3,(H,15,16)
InChIKeySDJBMPZYZIJTHI-UHFFFAOYSA-N
XLogP2.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(2,3-dihydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid
CID 174823242
2-methylpropyl 4-amino-2-methyl-4-oxobut-2-enoate
CID 54504537
4-(3-hydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid
CID 174326174
bis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene
CID 142644366
2-methylpropyl 2-methylpenta-2,3-dienoate
CID 174631316
2-methylpropyl 2-tert-butylbut-2-enoate
CID 174703085
4-(3-hydroxybutylidene)-2-methylpent-2-enedioic acid
CID 57152148
CID 136863386
CID 136863386
(E)-1-(2-methylpropoxy)prop-1-en-1-ol
CID 100981255
2-methylpropyl acetate;hydrate
CID 86585368
2-methylpropyl 2,2-diethylbutanoate
CID 139972882
acetic acid;2-methylpropyl carbonochloridate
CID 90713933

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylpropoxycarbonyl)octa-2,4,6-trienoic acid?
The IUPAC name of 2-methyl-4-(2-methylpropoxycarbonyl)octa-2,4,6-trienoic acid (CID 174733011) is 2-methyl-4-(2-methylpropoxycarbonyl)octa-2,4,6-trienoic acid.
What is the SMILES notation for 2-methyl-4-(2-methylpropoxycarbonyl)octa-2,4,6-trienoic acid?
The canonical SMILES for 2-methyl-4-(2-methylpropoxycarbonyl)octa-2,4,6-trienoic acid is CC=CC=C(C=C(C)C(=O)O)C(=O)OCC(C)C.
What is the InChIKey of 2-methyl-4-(2-methylpropoxycarbonyl)octa-2,4,6-trienoic acid?
The InChIKey is SDJBMPZYZIJTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-6-7-12(8-11(4)13(15)16)14(17)18-9-10(2)3/h5-8,10H,9H2,1-4H3,(H,15,16).
What are the key properties of 2-methyl-4-(2-methylpropoxycarbonyl)octa-2,4,6-trienoic acid?
2-methyl-4-(2-methylpropoxycarbonyl)octa-2,4,6-trienoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylpropoxycarbonyl)octa-2,4,6-trienoic acid is sourced from PubChem (CID 174733011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).