(2E)-2-[(pent-4-en-2-ylamino)methylidene]but-3-enoic acid

C10H15NO2 — CID 148508580

IUPAC(2E)-2-[(pent-4-en-2-ylamino)methylidene]but-3-enoic acid
SMILESC=CCC(C)N/C=C(\C=C)C(=O)O
InChIInChI=1S/C10H15NO2/c1-4-6-8(3)11-7-9(5-2)10(12)13/h4-5,7-8,11H,1-2,6H2,3H3,(H,12,13)/b9-7+
InChIKeyMMAXQNGZGVZRFQ-VQHVLOKHSA-N
MW181.23 g/mol
LogP1.70
Rot. Bonds6

About (2E)-2-[(pent-4-en-2-ylamino)methylidene]but-3-enoic acid

(2E)-2-[(pent-4-en-2-ylamino)methylidene]but-3-enoic acid (PubChem CID 148508580) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (2E)-2-[(pent-4-en-2-ylamino)methylidene]but-3-enoic acid.

Molecular Properties

Compound Name(2E)-2-[(pent-4-en-2-ylamino)methylidene]but-3-enoic acid
PubChem CID148508580
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(2E)-2-[(pent-4-en-2-ylamino)methylidene]but-3-enoic acid
SMILESC=CCC(C)N/C=C(\C=C)C(=O)O
InChIInChI=1S/C10H15NO2/c1-4-6-8(3)11-7-9(5-2)10(12)13/h4-5,7-8,11H,1-2,6H2,3H3,(H,12,13)/b9-7+
InChIKeyMMAXQNGZGVZRFQ-VQHVLOKHSA-N
XLogP1.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(pent-4-en-2-ylamino)prop-2-enoic acid
CID 103265682
pent-4-en-2-ylcarbamic acid
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3-hydroxy-4-(pent-4-en-2-ylamino)butanoic acid
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(2S,3R)-3-hydroxy-2-(pent-4-en-2-ylcarbamoylamino)butanoic acid
CID 104966582
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3-(2-prop-2-enylpent-4-enoylamino)butanoic acid
CID 119347682
2-bromo-2-methyl-N-pent-4-en-2-ylpropanamide
CID 114329139
ethyl N-pent-4-en-2-ylcarbamate
CID 112691558
N-pent-4-en-2-yl-2-propan-2-yloxyacetamide
CID 115631361
2-(1-hydroxyethyl)pent-4-enoic acid
CID 18940262
3-hydroxy-2-methylhex-5-enoic acid
CID 174792452

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(pent-4-en-2-ylamino)methylidene]but-3-enoic acid?
The IUPAC name of (2E)-2-[(pent-4-en-2-ylamino)methylidene]but-3-enoic acid (CID 148508580) is (2E)-2-[(pent-4-en-2-ylamino)methylidene]but-3-enoic acid.
What is the SMILES notation for (2E)-2-[(pent-4-en-2-ylamino)methylidene]but-3-enoic acid?
The canonical SMILES for (2E)-2-[(pent-4-en-2-ylamino)methylidene]but-3-enoic acid is C=CCC(C)N/C=C(\C=C)C(=O)O.
What is the InChIKey of (2E)-2-[(pent-4-en-2-ylamino)methylidene]but-3-enoic acid?
The InChIKey is MMAXQNGZGVZRFQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H15NO2/c1-4-6-8(3)11-7-9(5-2)10(12)13/h4-5,7-8,11H,1-2,6H2,3H3,(H,12,13)/b9-7+.
What are the key properties of (2E)-2-[(pent-4-en-2-ylamino)methylidene]but-3-enoic acid?
(2E)-2-[(pent-4-en-2-ylamino)methylidene]but-3-enoic acid has a molecular weight of 181.23 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(pent-4-en-2-ylamino)methylidene]but-3-enoic acid is sourced from PubChem (CID 148508580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).