(E)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoic acid

C11H18O5 — CID 118497257

IUPAC(E)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoic acid
SMILESCOCCCOC(C=O)C(C)/C=C/C(=O)O
InChIInChI=1S/C11H18O5/c1-9(4-5-11(13)14)10(8-12)16-7-3-6-15-2/h4-5,8-10H,3,6-7H2,1-2H3,(H,13,14)/b5-4+
InChIKeyYIBJJCKHEMRVEC-SNAWJCMRSA-N
MW230.26 g/mol
LogP0.88
Rot. Bonds9

About (E)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoic acid

(E)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoic acid (PubChem CID 118497257) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (E)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoic acid.

Molecular Properties

Compound Name(E)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoic acid
PubChem CID118497257
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(E)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoic acid
SMILESCOCCCOC(C=O)C(C)/C=C/C(=O)O
InChIInChI=1S/C11H18O5/c1-9(4-5-11(13)14)10(8-12)16-7-3-6-15-2/h4-5,8-10H,3,6-7H2,1-2H3,(H,13,14)/b5-4+
InChIKeyYIBJJCKHEMRVEC-SNAWJCMRSA-N
XLogP0.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoic acid?
The IUPAC name of (E)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoic acid (CID 118497257) is (E)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoic acid.
What is the SMILES notation for (E)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoic acid?
The canonical SMILES for (E)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoic acid is COCCCOC(C=O)C(C)/C=C/C(=O)O.
What is the InChIKey of (E)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoic acid?
The InChIKey is YIBJJCKHEMRVEC-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H18O5/c1-9(4-5-11(13)14)10(8-12)16-7-3-6-15-2/h4-5,8-10H,3,6-7H2,1-2H3,(H,13,14)/b5-4+.
What are the key properties of (E)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoic acid?
(E)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoic acid has a molecular weight of 230.26 g/mol, XLogP of 0.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoic acid is sourced from PubChem (CID 118497257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).