(3-methyl-4,4,5-tripropoxyhex-5-enyl)urea

C17H34N2O4 — CID 138542776

IUPAC(3-methyl-4,4,5-tripropoxyhex-5-enyl)urea
SMILESC=C(OCCC)C(OCCC)(OCCC)C(C)CCNC(N)=O
InChIInChI=1S/C17H34N2O4/c1-6-11-21-15(5)17(22-12-7-2,23-13-8-3)14(4)9-10-19-16(18)20/h14H,5-13H2,1-4H3,(H3,18,19,20)
InChIKeyIRLZYIXAFMNLTI-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.17
Rot. Bonds14

About (3-methyl-4,4,5-tripropoxyhex-5-enyl)urea

(3-methyl-4,4,5-tripropoxyhex-5-enyl)urea (PubChem CID 138542776) has the molecular formula C17H34N2O4 and a molecular weight of 330.47 g/mol. Its IUPAC name is (3-methyl-4,4,5-tripropoxyhex-5-enyl)urea.

Molecular Properties

Compound Name(3-methyl-4,4,5-tripropoxyhex-5-enyl)urea
PubChem CID138542776
Molecular FormulaC17H34N2O4
Molecular Weight330.47 g/mol
Exact Mass330.25
IUPAC Name(3-methyl-4,4,5-tripropoxyhex-5-enyl)urea
SMILESC=C(OCCC)C(OCCC)(OCCC)C(C)CCNC(N)=O
InChIInChI=1S/C17H34N2O4/c1-6-11-21-15(5)17(22-12-7-2,23-13-8-3)14(4)9-10-19-16(18)20/h14H,5-13H2,1-4H3,(H3,18,19,20)
InChIKeyIRLZYIXAFMNLTI-UHFFFAOYSA-N
XLogP3.17
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4,4,4-triethoxy-3-methylbutyl)urea
CID 150562365
(4,4-diethoxy-3-methylpentyl)urea
CID 150757401
(2S)-2-methyl-4-(1-propoxyethenylamino)butanal
CID 137474418
2-propan-2-yloxyethylurea
CID 22179539
3-(dimethylamino)pentylurea
CID 87471098
bis[2-(carbamoylamino)ethyl] oxalate
CID 175560213
3-butoxypropylurea
CID 115575573
4-methylhexylurea
CID 59582725
propyl (2R)-2-methylbutanoate
CID 86306230
propyl 2-(2-methylpropoxycarbonylamino)acetate
CID 6422792
ethyl 2-amino-5-(carbamoylamino)pentanoate;hydrochloride
CID 74933713
1-(carbamoylamino)octan-3-ylurea
CID 154304190

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4,4,5-tripropoxyhex-5-enyl)urea?
The IUPAC name of (3-methyl-4,4,5-tripropoxyhex-5-enyl)urea (CID 138542776) is (3-methyl-4,4,5-tripropoxyhex-5-enyl)urea.
What is the SMILES notation for (3-methyl-4,4,5-tripropoxyhex-5-enyl)urea?
The canonical SMILES for (3-methyl-4,4,5-tripropoxyhex-5-enyl)urea is C=C(OCCC)C(OCCC)(OCCC)C(C)CCNC(N)=O.
What is the InChIKey of (3-methyl-4,4,5-tripropoxyhex-5-enyl)urea?
The InChIKey is IRLZYIXAFMNLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O4/c1-6-11-21-15(5)17(22-12-7-2,23-13-8-3)14(4)9-10-19-16(18)20/h14H,5-13H2,1-4H3,(H3,18,19,20).
What are the key properties of (3-methyl-4,4,5-tripropoxyhex-5-enyl)urea?
(3-methyl-4,4,5-tripropoxyhex-5-enyl)urea has a molecular weight of 330.47 g/mol, XLogP of 3.17, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4,4,5-tripropoxyhex-5-enyl)urea is sourced from PubChem (CID 138542776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).