1,1,1-trimethoxydecan-2-ylurea

C14H30N2O4 — CID 151627200

IUPAC1,1,1-trimethoxydecan-2-ylurea
SMILESCCCCCCCCC(NC(N)=O)C(OC)(OC)OC
InChIInChI=1S/C14H30N2O4/c1-5-6-7-8-9-10-11-12(16-13(15)17)14(18-2,19-3)20-4/h12H,5-11H2,1-4H3,(H3,15,16,17)
InChIKeyQPTFPAVUAGPMDC-UHFFFAOYSA-N
MW290.40 g/mol
LogP2.37
Rot. Bonds12

About 1,1,1-trimethoxydecan-2-ylurea

1,1,1-trimethoxydecan-2-ylurea (PubChem CID 151627200) has the molecular formula C14H30N2O4 and a molecular weight of 290.40 g/mol. Its IUPAC name is 1,1,1-trimethoxydecan-2-ylurea.

Molecular Properties

Compound Name1,1,1-trimethoxydecan-2-ylurea
PubChem CID151627200
Molecular FormulaC14H30N2O4
Molecular Weight290.40 g/mol
Exact Mass290.22
IUPAC Name1,1,1-trimethoxydecan-2-ylurea
SMILESCCCCCCCCC(NC(N)=O)C(OC)(OC)OC
InChIInChI=1S/C14H30N2O4/c1-5-6-7-8-9-10-11-12(16-13(15)17)14(18-2,19-3)20-4/h12H,5-11H2,1-4H3,(H3,15,16,17)
InChIKeyQPTFPAVUAGPMDC-UHFFFAOYSA-N
XLogP2.37
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(carbamoylamino)heptylurea
CID 91212304
1,1,1-trimethoxydecan-2-amine
CID 150913764
dimethyl 2-dodecylpropanedioate
CID 158514957
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl 2-undecyltridecanoate
CID 176610383
1,1,1-trimethoxydecan-2-yl acetate
CID 151973856
6-(trimethoxymethyl)tridecane
CID 151806345
methyl 2-aminoheptadecanoate
CID 140839752
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2S)-2-methylnonanoate
CID 12525304

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trimethoxydecan-2-ylurea?
The IUPAC name of 1,1,1-trimethoxydecan-2-ylurea (CID 151627200) is 1,1,1-trimethoxydecan-2-ylurea.
What is the SMILES notation for 1,1,1-trimethoxydecan-2-ylurea?
The canonical SMILES for 1,1,1-trimethoxydecan-2-ylurea is CCCCCCCCC(NC(N)=O)C(OC)(OC)OC.
What is the InChIKey of 1,1,1-trimethoxydecan-2-ylurea?
The InChIKey is QPTFPAVUAGPMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O4/c1-5-6-7-8-9-10-11-12(16-13(15)17)14(18-2,19-3)20-4/h12H,5-11H2,1-4H3,(H3,15,16,17).
What are the key properties of 1,1,1-trimethoxydecan-2-ylurea?
1,1,1-trimethoxydecan-2-ylurea has a molecular weight of 290.40 g/mol, XLogP of 2.37, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trimethoxydecan-2-ylurea is sourced from PubChem (CID 151627200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).