1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,4-trimethylpentan-2-yl)urea

C15H30N2O — CID 108911441

IUPAC1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)/C=C/NC(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C15H30N2O/c1-13(2,3)9-10-16-12(18)17-15(7,8)11-14(4,5)6/h9-10H,11H2,1-8H3,(H2,16,17,18)/b10-9+
InChIKeySDQIXVBRIQVBGG-MDZDMXLPSA-N
MW254.42 g/mol
LogP4.06
Rot. Bonds3

About 1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,4-trimethylpentan-2-yl)urea

1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 108911441) has the molecular formula C15H30N2O and a molecular weight of 254.42 g/mol. Its IUPAC name is 1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID108911441
Molecular FormulaC15H30N2O
Molecular Weight254.42 g/mol
Exact Mass254.24
IUPAC Name1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)/C=C/NC(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C15H30N2O/c1-13(2,3)9-10-16-12(18)17-15(7,8)11-14(4,5)6/h9-10H,11H2,1-8H3,(H2,16,17,18)/b10-9+
InChIKeySDQIXVBRIQVBGG-MDZDMXLPSA-N
XLogP4.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(E)-2-phenylethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108903266
1-tert-butyl-3-(2,4,4-trimethylpentan-2-yl)urea
CID 58798763
1-[(E)-3,3-dimethylbut-1-enyl]-3-methylurea
CID 108911440
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108908849
1-[(E)-2-(2-fluorophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108904384
N-[(E)-3,3-dimethylbut-1-enyl]acetamide
CID 55299513
1-(2,2-dimethoxyethyl)-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911482
4-methyl-4-(2,4,4-trimethylpentan-2-ylcarbamoylamino)pentanoic acid
CID 62049861
(2S)-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid
CID 78974776
N-(2,4,4-trimethylpentan-2-yl)but-2-enamide
CID 112725240
3-methyl-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 17381763
2-[[(E)-3,3-dimethylbut-1-enyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108911326

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,4-trimethylpentan-2-yl)urea (CID 108911441) is 1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,4-trimethylpentan-2-yl)urea is CC(C)(C)/C=C/NC(=O)NC(C)(C)CC(C)(C)C.
What is the InChIKey of 1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is SDQIXVBRIQVBGG-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H30N2O/c1-13(2,3)9-10-16-12(18)17-15(7,8)11-14(4,5)6/h9-10H,11H2,1-8H3,(H2,16,17,18)/b10-9+.
What are the key properties of 1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 254.42 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 108911441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).