1-(4-methyl-3-oxopent-4-enyl)-3-(4-oxobutyl)urea

C11H18N2O3 — CID 151059749

IUPAC1-(4-methyl-3-oxopent-4-enyl)-3-(4-oxobutyl)urea
SMILESC=C(C)C(=O)CCNC(=O)NCCCC=O
InChIInChI=1S/C11H18N2O3/c1-9(2)10(15)5-7-13-11(16)12-6-3-4-8-14/h8H,1,3-7H2,2H3,(H2,12,13,16)
InChIKeyMFXJZACFCVNOIH-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.80
Rot. Bonds8

About 1-(4-methyl-3-oxopent-4-enyl)-3-(4-oxobutyl)urea

1-(4-methyl-3-oxopent-4-enyl)-3-(4-oxobutyl)urea (PubChem CID 151059749) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-(4-methyl-3-oxopent-4-enyl)-3-(4-oxobutyl)urea.

Molecular Properties

Compound Name1-(4-methyl-3-oxopent-4-enyl)-3-(4-oxobutyl)urea
PubChem CID151059749
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name1-(4-methyl-3-oxopent-4-enyl)-3-(4-oxobutyl)urea
SMILESC=C(C)C(=O)CCNC(=O)NCCCC=O
InChIInChI=1S/C11H18N2O3/c1-9(2)10(15)5-7-13-11(16)12-6-3-4-8-14/h8H,1,3-7H2,2H3,(H2,12,13,16)
InChIKeyMFXJZACFCVNOIH-UHFFFAOYSA-N
XLogP0.80
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-methyl-9-oxoundec-10-enal
CID 173103991
N-(4-oxobutyl)carbamate
CID 18436941
3,4-dimethyl-1-N,2-N-bis(4-methyl-3-oxopent-4-enyl)cyclobuta-1,3-diene-1,2-dicarboxamide
CID 67764312
(2S)-4-methyl-2-[(4-methyl-3-oxopent-4-enyl)carbamoylamino]pentanoic acid
CID 139803184
2-methyl-5-(3-methylsilylpropylamino)pent-1-en-3-one
CID 123775544
N-[3-(prop-1-en-2-ylcarbamoylamino)propyl]formamide
CID 108910349
5-[1-(methylamino)ethenylamino]pentanal
CID 144819749
methanol;18-oxo-N-(8-oxononyl)octadecanamide
CID 144779859
N-[4-(4-acetamidobutylcarbamoylamino)butyl]acetamide
CID 144980902
N-[2-(3-oxobutylcarbamoylamino)ethyl]acetamide
CID 108895197
N-methylmethanamine;5-oxohexanal
CID 144530013
5-oxo-N-(3-trimethylsilylpropyl)pentanamide
CID 18730827

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-oxopent-4-enyl)-3-(4-oxobutyl)urea?
The IUPAC name of 1-(4-methyl-3-oxopent-4-enyl)-3-(4-oxobutyl)urea (CID 151059749) is 1-(4-methyl-3-oxopent-4-enyl)-3-(4-oxobutyl)urea.
What is the SMILES notation for 1-(4-methyl-3-oxopent-4-enyl)-3-(4-oxobutyl)urea?
The canonical SMILES for 1-(4-methyl-3-oxopent-4-enyl)-3-(4-oxobutyl)urea is C=C(C)C(=O)CCNC(=O)NCCCC=O.
What is the InChIKey of 1-(4-methyl-3-oxopent-4-enyl)-3-(4-oxobutyl)urea?
The InChIKey is MFXJZACFCVNOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-9(2)10(15)5-7-13-11(16)12-6-3-4-8-14/h8H,1,3-7H2,2H3,(H2,12,13,16).
What are the key properties of 1-(4-methyl-3-oxopent-4-enyl)-3-(4-oxobutyl)urea?
1-(4-methyl-3-oxopent-4-enyl)-3-(4-oxobutyl)urea has a molecular weight of 226.28 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-oxopent-4-enyl)-3-(4-oxobutyl)urea is sourced from PubChem (CID 151059749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).