(2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid

C9H14N2O3 — CID 55255314

IUPAC(2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid
SMILESCC(/C=C\N(C)C)=C(/C(N)=O)C(=O)O
InChIInChI=1S/C9H14N2O3/c1-6(4-5-11(2)3)7(8(10)12)9(13)14/h4-5H,1-3H3,(H2,10,12)(H,13,14)/b5-4-,7-6+
InChIKeyKYEUFWQWVMIVEP-SCFJQAPRSA-N
MW198.22 g/mol
LogP-0.05
Rot. Bonds4

About (2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid

(2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid (PubChem CID 55255314) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid
PubChem CID55255314
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name(2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid
SMILESCC(/C=C\N(C)C)=C(/C(N)=O)C(=O)O
InChIInChI=1S/C9H14N2O3/c1-6(4-5-11(2)3)7(8(10)12)9(13)14/h4-5H,1-3H3,(H2,10,12)(H,13,14)/b5-4-,7-6+
InChIKeyKYEUFWQWVMIVEP-SCFJQAPRSA-N
XLogP-0.05
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,7-bis(dimethylamino)hepta-1,6-diene-3,4,5-trione
CID 57279560
methyl (2Z,4E)-2-acetyl-3,5-bis(dimethylamino)penta-2,4-dienoate
CID 2265578
2-cyano-5-(dimethylamino)-3-phenylpenta-2,4-dienamide
CID 617813
(2E,4E)-5-(dimethylamino)-2-prop-1-en-2-ylpenta-2,4-dienamide
CID 163742888
carbamic acid;N,N-dimethylmethanamine
CID 173358065
(E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoic acid
CID 135304747
N-[(Z)-4-(dimethylamino)but-3-en-2-ylidene]formamide
CID 143899645
prop-1-ene-1,1,2-tricarboxamide
CID 155668965
(E)-3-(dimethylamino)-1-[(4R,5R)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
CID 54754006
(3E,5Z)-6-(dimethylamino)-4-methylhexa-1,3,5-trien-2-ol
CID 166800297
(Z)-1-(dimethylamino)-5-methylhex-1-en-3-one
CID 131248590
4-[(2-amino-2-oxoethyl)-methylamino]-3-methylbut-2-enoic acid
CID 77006189

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid (CID 55255314) is (2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid is CC(/C=C\N(C)C)=C(/C(N)=O)C(=O)O.
What is the InChIKey of (2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid?
The InChIKey is KYEUFWQWVMIVEP-SCFJQAPRSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-6(4-5-11(2)3)7(8(10)12)9(13)14/h4-5H,1-3H3,(H2,10,12)(H,13,14)/b5-4-,7-6+.
What are the key properties of (2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid?
(2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid has a molecular weight of 198.22 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-carbamoyl-5-(dimethylamino)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 55255314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).