2-[2-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid

C15H24O6 — CID 135011200

IUPAC2-[2-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)/C=C/CCCC1(CC(=O)O)OCCO1
InChIInChI=1S/C15H24O6/c1-14(2,3)21-13(18)7-5-4-6-8-15(11-12(16)17)19-9-10-20-15/h5,7H,4,6,8-11H2,1-3H3,(H,16,17)/b7-5+
InChIKeyATDZFXNHBJKLNA-FNORWQNLSA-N
MW300.35 g/mol
LogP2.27
Rot. Bonds7

About 2-[2-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid

2-[2-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid (PubChem CID 135011200) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-[2-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid
PubChem CID135011200
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name2-[2-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)/C=C/CCCC1(CC(=O)O)OCCO1
InChIInChI=1S/C15H24O6/c1-14(2,3)21-13(18)7-5-4-6-8-15(11-12(16)17)19-9-10-20-15/h5,7H,4,6,8-11H2,1-3H3,(H,16,17)/b7-5+
InChIKeyATDZFXNHBJKLNA-FNORWQNLSA-N
XLogP2.27
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate
CID 11790518
3,6-Epoxy-7-nonene-1,9 dioic acid
CID 129829017
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
methyl (3aR,6S,7aS)-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 135033016
2-[2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 135038753
2-[2-[(E)-5-oxohex-3-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 135038766
(3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid
CID 135044693
1,4-Dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 12854653
Methyl 1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 12854654
ethyl (2R,3R)-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 124171850
Ethyl 3-(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 134356083

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid?
The IUPAC name of 2-[2-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid (CID 135011200) is 2-[2-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid?
The canonical SMILES for 2-[2-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid is CC(C)(C)OC(=O)/C=C/CCCC1(CC(=O)O)OCCO1.
What is the InChIKey of 2-[2-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid?
The InChIKey is ATDZFXNHBJKLNA-FNORWQNLSA-N. The full InChI is InChI=1S/C15H24O6/c1-14(2,3)21-13(18)7-5-4-6-8-15(11-12(16)17)19-9-10-20-15/h5,7H,4,6,8-11H2,1-3H3,(H,16,17)/b7-5+.
What are the key properties of 2-[2-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid?
2-[2-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid has a molecular weight of 300.35 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid is sourced from PubChem (CID 135011200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).