2-(carbamoyloxymethylidene)pent-4-enoic acid

C7H9NO4 — CID 88769246

IUPAC2-(carbamoyloxymethylidene)pent-4-enoic acid
SMILESC=CCC(=COC(N)=O)C(=O)O
InChIInChI=1S/C7H9NO4/c1-2-3-5(6(9)10)4-12-7(8)11/h2,4H,1,3H2,(H2,8,11)(H,9,10)
InChIKeyBNNYNKUKCAIDOW-UHFFFAOYSA-N
MW171.15 g/mol
LogP0.63
Rot. Bonds4

About 2-(carbamoyloxymethylidene)pent-4-enoic acid

2-(carbamoyloxymethylidene)pent-4-enoic acid (PubChem CID 88769246) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 2-(carbamoyloxymethylidene)pent-4-enoic acid.

Molecular Properties

Compound Name2-(carbamoyloxymethylidene)pent-4-enoic acid
PubChem CID88769246
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name2-(carbamoyloxymethylidene)pent-4-enoic acid
SMILESC=CCC(=COC(N)=O)C(=O)O
InChIInChI=1S/C7H9NO4/c1-2-3-5(6(9)10)4-12-7(8)11/h2,4H,1,3H2,(H2,8,11)(H,9,10)
InChIKeyBNNYNKUKCAIDOW-UHFFFAOYSA-N
XLogP0.63
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(pentoxymethylidene)pent-4-enoic acid
CID 87688784
2-(dimethylaminomethylidene)pent-4-enoic acid
CID 87527389
carbamic acid;prop-2-enyl carbamate
CID 87466810
azane;prop-2-enyl 2-(hydroxymethylidene)pent-4-enoate
CID 173431972
3-amino-2-prop-2-enylhexa-2,5-dienoic acid
CID 87149470
(E)-2,3-bis(prop-2-enyl)but-2-enedioic acid
CID 87162043
benzene;prop-2-enyl carbamate
CID 174893735
sodium;ethenyl carbamate;hydride
CID 174882073
sodium;but-3-enamide;hydride
CID 175440454
(2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid
CID 67788544
carbamoyl 2-methylidenepent-4-eneperoxoate
CID 87501876
ethene;2-methylidenepent-4-enoic acid
CID 174232070

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoyloxymethylidene)pent-4-enoic acid?
The IUPAC name of 2-(carbamoyloxymethylidene)pent-4-enoic acid (CID 88769246) is 2-(carbamoyloxymethylidene)pent-4-enoic acid.
What is the SMILES notation for 2-(carbamoyloxymethylidene)pent-4-enoic acid?
The canonical SMILES for 2-(carbamoyloxymethylidene)pent-4-enoic acid is C=CCC(=COC(N)=O)C(=O)O.
What is the InChIKey of 2-(carbamoyloxymethylidene)pent-4-enoic acid?
The InChIKey is BNNYNKUKCAIDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-2-3-5(6(9)10)4-12-7(8)11/h2,4H,1,3H2,(H2,8,11)(H,9,10).
What are the key properties of 2-(carbamoyloxymethylidene)pent-4-enoic acid?
2-(carbamoyloxymethylidene)pent-4-enoic acid has a molecular weight of 171.15 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoyloxymethylidene)pent-4-enoic acid is sourced from PubChem (CID 88769246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).