2-[2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid

C14H22O6 — CID 135038753

IUPAC2-[2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)/C=C/CCC1(CC(=O)O)OCCO1
InChIInChI=1S/C14H22O6/c1-13(2,3)20-12(17)6-4-5-7-14(10-11(15)16)18-8-9-19-14/h4,6H,5,7-10H2,1-3H3,(H,15,16)/b6-4+
InChIKeyCEAVGXAXXLURSK-GQCTYLIASA-N
MW286.32 g/mol
LogP1.88
Rot. Bonds6

About 2-[2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid

2-[2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid (PubChem CID 135038753) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-[2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid
PubChem CID135038753
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name2-[2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)/C=C/CCC1(CC(=O)O)OCCO1
InChIInChI=1S/C14H22O6/c1-13(2,3)20-12(17)6-4-5-7-14(10-11(15)16)18-8-9-19-14/h4,6H,5,7-10H2,1-3H3,(H,15,16)/b6-4+
InChIKeyCEAVGXAXXLURSK-GQCTYLIASA-N
XLogP1.88
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.88
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

Ethyl 1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate
CID 11790518
3-(1'-Acetoxybutyl)-5-hydroxy-5-methyl-2(5h)-furanone
CID 129864041
2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 135010803
2-[2-[(E)-6-ethoxy-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 135011198
2-[2-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 135011200
2-[2-[(E)-5-oxohex-3-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 135038766
Prop-2-enyl 6-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-6-hydroxyhexanoate
CID 70230107
2-[(2-Butyl-1,3-dioxolan-2-yl)methylidene]butanoic acid
CID 70631028
Ethyl 3,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 141171892
Ethyl 5-(1-hydroxypropoxy)cyclopentene-1-carboxylate
CID 163591222
ethyl (2Z)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-hydroxyhexanoate
CID 9970459
(Z)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-enoic acid
CID 10331360

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid?
The IUPAC name of 2-[2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid (CID 135038753) is 2-[2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid?
The canonical SMILES for 2-[2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid is CC(C)(C)OC(=O)/C=C/CCC1(CC(=O)O)OCCO1.
What is the InChIKey of 2-[2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid?
The InChIKey is CEAVGXAXXLURSK-GQCTYLIASA-N. The full InChI is InChI=1S/C14H22O6/c1-13(2,3)20-12(17)6-4-5-7-14(10-11(15)16)18-8-9-19-14/h4,6H,5,7-10H2,1-3H3,(H,15,16)/b6-4+.
What are the key properties of 2-[2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid?
2-[2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid has a molecular weight of 286.32 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid is sourced from PubChem (CID 135038753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).