1-(3-formylpentan-3-yl)-3-methylurea

C8H16N2O2 — CID 170608982

IUPAC1-(3-formylpentan-3-yl)-3-methylurea
SMILESCCC(C=O)(CC)NC(=O)NC
InChIInChI=1S/C8H16N2O2/c1-4-8(5-2,6-11)10-7(12)9-3/h6H,4-5H2,1-3H3,(H2,9,10,12)
InChIKeyYHKSABIQBRJXNZ-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.67
Rot. Bonds4

About 1-(3-formylpentan-3-yl)-3-methylurea

1-(3-formylpentan-3-yl)-3-methylurea (PubChem CID 170608982) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-(3-formylpentan-3-yl)-3-methylurea.

Molecular Properties

Compound Name1-(3-formylpentan-3-yl)-3-methylurea
PubChem CID170608982
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name1-(3-formylpentan-3-yl)-3-methylurea
SMILESCCC(C=O)(CC)NC(=O)NC
InChIInChI=1S/C8H16N2O2/c1-4-8(5-2,6-11)10-7(12)9-3/h6H,4-5H2,1-3H3,(H2,9,10,12)
InChIKeyYHKSABIQBRJXNZ-UHFFFAOYSA-N
XLogP0.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hydroxymethyl)-2-(methylamino)butanal
CID 166895156
1-(1-hydroxy-3-methylpentan-3-yl)-3-methylurea
CID 103819942
1,3-dimethylurea
CID 163366790
1,3-dimethylurea
CID 7293
1-[(3E,5Z)-5-ethylocta-1,3,5,7-tetraen-4-yl]-3-methylurea
CID 138569425
1-(1-methoxy-2-methylpropan-2-yl)-3-methylurea
CID 115690659
1-methyl-3-[3-(methylamino)-2,2-bis(methylaminomethyl)propyl]urea
CID 22381440
1-(2,3-dimethylbut-3-en-2-yl)-3-methylurea
CID 101061255
1-butyl-3-methylurea;hydrochloride
CID 20501295
acetaldehyde;N-methylacetamide;pentadecane
CID 90894756
[(E)-[3-methyl-3-(methylcarbamoylamino)butan-2-ylidene]amino] N-ethylcarbamate
CID 7639690
4-(3-ethylpentan-3-ylamino)-N-methylbutanamide
CID 65039652

Frequently Asked Questions

What is the IUPAC name of 1-(3-formylpentan-3-yl)-3-methylurea?
The IUPAC name of 1-(3-formylpentan-3-yl)-3-methylurea (CID 170608982) is 1-(3-formylpentan-3-yl)-3-methylurea.
What is the SMILES notation for 1-(3-formylpentan-3-yl)-3-methylurea?
The canonical SMILES for 1-(3-formylpentan-3-yl)-3-methylurea is CCC(C=O)(CC)NC(=O)NC.
What is the InChIKey of 1-(3-formylpentan-3-yl)-3-methylurea?
The InChIKey is YHKSABIQBRJXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-4-8(5-2,6-11)10-7(12)9-3/h6H,4-5H2,1-3H3,(H2,9,10,12).
What are the key properties of 1-(3-formylpentan-3-yl)-3-methylurea?
1-(3-formylpentan-3-yl)-3-methylurea has a molecular weight of 172.23 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-formylpentan-3-yl)-3-methylurea is sourced from PubChem (CID 170608982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).