(E)-2-acetamido-6-methoxy-6-oxohex-3-enoic acid

C9H13NO5 — CID 59539445

IUPAC(E)-2-acetamido-6-methoxy-6-oxohex-3-enoic acid
SMILESCOC(=O)C/C=C/C(NC(C)=O)C(=O)O
InChIInChI=1S/C9H13NO5/c1-6(11)10-7(9(13)14)4-3-5-8(12)15-2/h3-4,7H,5H2,1-2H3,(H,10,11)(H,13,14)/b4-3+
InChIKeyPDLUADNWZDVFGG-ONEGZZNKSA-N
MW215.20 g/mol
LogP-0.31
Rot. Bonds5

About (E)-2-acetamido-6-methoxy-6-oxohex-3-enoic acid

(E)-2-acetamido-6-methoxy-6-oxohex-3-enoic acid (PubChem CID 59539445) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is (E)-2-acetamido-6-methoxy-6-oxohex-3-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-6-methoxy-6-oxohex-3-enoic acid
PubChem CID59539445
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name(E)-2-acetamido-6-methoxy-6-oxohex-3-enoic acid
SMILESCOC(=O)C/C=C/C(NC(C)=O)C(=O)O
InChIInChI=1S/C9H13NO5/c1-6(11)10-7(9(13)14)4-3-5-8(12)15-2/h3-4,7H,5H2,1-2H3,(H,10,11)(H,13,14)/b4-3+
InChIKeyPDLUADNWZDVFGG-ONEGZZNKSA-N
XLogP-0.31
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-5-methylhex-3-enoate
CID 117268010
methyl (E)-6-oxohept-3-enoate
CID 58421988
(2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid
CID 10537484
methyl 5-methylsulfonylhex-3-enoate
CID 175919931
methyl (E,5R)-5-nitrohex-3-enoate
CID 10725880
methyl 5,9-dimethyldeca-3,8-dienoate
CID 71334771
2-[(4-ethoxy-4-oxobutanoyl)amino]-7-methoxy-7-oxohept-4-enoic acid
CID 54494097
CID 88705045
CID 88705045
dimethyl (E)-2-prop-2-enylhex-3-enedioate
CID 22630167
methyl (3Z,6Z)-deca-3,6,9-trienoate
CID 118680106
diethyl (E,2R,6S)-2-acetamido-6-aminohept-3-enedioate
CID 125490800
(Z,2S)-2-acetamidohex-4-enoic acid
CID 88873781

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-6-methoxy-6-oxohex-3-enoic acid?
The IUPAC name of (E)-2-acetamido-6-methoxy-6-oxohex-3-enoic acid (CID 59539445) is (E)-2-acetamido-6-methoxy-6-oxohex-3-enoic acid.
What is the SMILES notation for (E)-2-acetamido-6-methoxy-6-oxohex-3-enoic acid?
The canonical SMILES for (E)-2-acetamido-6-methoxy-6-oxohex-3-enoic acid is COC(=O)C/C=C/C(NC(C)=O)C(=O)O.
What is the InChIKey of (E)-2-acetamido-6-methoxy-6-oxohex-3-enoic acid?
The InChIKey is PDLUADNWZDVFGG-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H13NO5/c1-6(11)10-7(9(13)14)4-3-5-8(12)15-2/h3-4,7H,5H2,1-2H3,(H,10,11)(H,13,14)/b4-3+.
What are the key properties of (E)-2-acetamido-6-methoxy-6-oxohex-3-enoic acid?
(E)-2-acetamido-6-methoxy-6-oxohex-3-enoic acid has a molecular weight of 215.20 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-6-methoxy-6-oxohex-3-enoic acid is sourced from PubChem (CID 59539445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).