(4-methyl-3-oxopent-4-enyl)carbamic acid

C7H11NO3 — CID 57236644

IUPAC(4-methyl-3-oxopent-4-enyl)carbamic acid
SMILESC=C(C)C(=O)CCNC(=O)O
InChIInChI=1S/C7H11NO3/c1-5(2)6(9)3-4-8-7(10)11/h8H,1,3-4H2,2H3,(H,10,11)
InChIKeyXCPJXYDXYZDDBI-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.79
Rot. Bonds4

About (4-methyl-3-oxopent-4-enyl)carbamic acid

(4-methyl-3-oxopent-4-enyl)carbamic acid (PubChem CID 57236644) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (4-methyl-3-oxopent-4-enyl)carbamic acid.

Molecular Properties

Compound Name(4-methyl-3-oxopent-4-enyl)carbamic acid
PubChem CID57236644
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(4-methyl-3-oxopent-4-enyl)carbamic acid
SMILESC=C(C)C(=O)CCNC(=O)O
InChIInChI=1S/C7H11NO3/c1-5(2)6(9)3-4-8-7(10)11/h8H,1,3-4H2,2H3,(H,10,11)
InChIKeyXCPJXYDXYZDDBI-UHFFFAOYSA-N
XLogP0.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-oxopent-4-enyl)carbamic acid?
The IUPAC name of (4-methyl-3-oxopent-4-enyl)carbamic acid (CID 57236644) is (4-methyl-3-oxopent-4-enyl)carbamic acid.
What is the SMILES notation for (4-methyl-3-oxopent-4-enyl)carbamic acid?
The canonical SMILES for (4-methyl-3-oxopent-4-enyl)carbamic acid is C=C(C)C(=O)CCNC(=O)O.
What is the InChIKey of (4-methyl-3-oxopent-4-enyl)carbamic acid?
The InChIKey is XCPJXYDXYZDDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-5(2)6(9)3-4-8-7(10)11/h8H,1,3-4H2,2H3,(H,10,11).
What are the key properties of (4-methyl-3-oxopent-4-enyl)carbamic acid?
(4-methyl-3-oxopent-4-enyl)carbamic acid has a molecular weight of 157.17 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxopent-4-enyl)carbamic acid is sourced from PubChem (CID 57236644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).