(E)-5-(3-methoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoic acid

C13H22O5 — CID 89099177

IUPAC(E)-5-(3-methoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoic acid
SMILESCOC(C)(C)CCOC(C)(C)C(=O)/C=C/C(=O)O
InChIInChI=1S/C13H22O5/c1-12(2,17-5)8-9-18-13(3,4)10(14)6-7-11(15)16/h6-7H,8-9H2,1-5H3,(H,15,16)/b7-6+
InChIKeyPNUJQJRCQICIJH-VOTSOKGWSA-N
MW258.31 g/mol
LogP1.81
Rot. Bonds8

About (E)-5-(3-methoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoic acid

(E)-5-(3-methoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoic acid (PubChem CID 89099177) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (E)-5-(3-methoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoic acid.

Molecular Properties

Compound Name(E)-5-(3-methoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoic acid
PubChem CID89099177
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(E)-5-(3-methoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoic acid
SMILESCOC(C)(C)CCOC(C)(C)C(=O)/C=C/C(=O)O
InChIInChI=1S/C13H22O5/c1-12(2,17-5)8-9-18-13(3,4)10(14)6-7-11(15)16/h6-7H,8-9H2,1-5H3,(H,15,16)/b7-6+
InChIKeyPNUJQJRCQICIJH-VOTSOKGWSA-N
XLogP1.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(3-methoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoic acid?
The IUPAC name of (E)-5-(3-methoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoic acid (CID 89099177) is (E)-5-(3-methoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoic acid.
What is the SMILES notation for (E)-5-(3-methoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoic acid?
The canonical SMILES for (E)-5-(3-methoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoic acid is COC(C)(C)CCOC(C)(C)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-5-(3-methoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoic acid?
The InChIKey is PNUJQJRCQICIJH-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H22O5/c1-12(2,17-5)8-9-18-13(3,4)10(14)6-7-11(15)16/h6-7H,8-9H2,1-5H3,(H,15,16)/b7-6+.
What are the key properties of (E)-5-(3-methoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoic acid?
(E)-5-(3-methoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoic acid has a molecular weight of 258.31 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(3-methoxy-3-methylbutoxy)-5-methyl-4-oxohex-2-enoic acid is sourced from PubChem (CID 89099177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).