heptyl (Z)-3-(2-oxo-1,3-dihydroimidazol-4-yl)prop-2-enoate

C13H20N2O3 — CID 23629679

IUPACheptyl (Z)-3-(2-oxo-1,3-dihydroimidazol-4-yl)prop-2-enoate
SMILESCCCCCCCOC(=O)/C=C\c1c[nH]c(=O)[nH]1
InChIInChI=1S/C13H20N2O3/c1-2-3-4-5-6-9-18-12(16)8-7-11-10-14-13(17)15-11/h7-8,10H,2-6,9H2,1H3,(H2,14,15,17)/b8-7-
InChIKeyWPHRXFUYVWYLSX-FPLPWBNLSA-N
MW252.31 g/mol
LogP2.23
Rot. Bonds8

About heptyl (Z)-3-(2-oxo-1,3-dihydroimidazol-4-yl)prop-2-enoate

heptyl (Z)-3-(2-oxo-1,3-dihydroimidazol-4-yl)prop-2-enoate (PubChem CID 23629679) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is heptyl (Z)-3-(2-oxo-1,3-dihydroimidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameheptyl (Z)-3-(2-oxo-1,3-dihydroimidazol-4-yl)prop-2-enoate
PubChem CID23629679
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nameheptyl (Z)-3-(2-oxo-1,3-dihydroimidazol-4-yl)prop-2-enoate
SMILESCCCCCCCOC(=O)/C=C\c1c[nH]c(=O)[nH]1
InChIInChI=1S/C13H20N2O3/c1-2-3-4-5-6-9-18-12(16)8-7-11-10-14-13(17)15-11/h7-8,10H,2-6,9H2,1H3,(H2,14,15,17)/b8-7-
InChIKeyWPHRXFUYVWYLSX-FPLPWBNLSA-N
XLogP2.23
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 54607042
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554

Frequently Asked Questions

What is the IUPAC name of heptyl (Z)-3-(2-oxo-1,3-dihydroimidazol-4-yl)prop-2-enoate?
The IUPAC name of heptyl (Z)-3-(2-oxo-1,3-dihydroimidazol-4-yl)prop-2-enoate (CID 23629679) is heptyl (Z)-3-(2-oxo-1,3-dihydroimidazol-4-yl)prop-2-enoate.
What is the SMILES notation for heptyl (Z)-3-(2-oxo-1,3-dihydroimidazol-4-yl)prop-2-enoate?
The canonical SMILES for heptyl (Z)-3-(2-oxo-1,3-dihydroimidazol-4-yl)prop-2-enoate is CCCCCCCOC(=O)/C=C\c1c[nH]c(=O)[nH]1.
What is the InChIKey of heptyl (Z)-3-(2-oxo-1,3-dihydroimidazol-4-yl)prop-2-enoate?
The InChIKey is WPHRXFUYVWYLSX-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-2-3-4-5-6-9-18-12(16)8-7-11-10-14-13(17)15-11/h7-8,10H,2-6,9H2,1H3,(H2,14,15,17)/b8-7-.
What are the key properties of heptyl (Z)-3-(2-oxo-1,3-dihydroimidazol-4-yl)prop-2-enoate?
heptyl (Z)-3-(2-oxo-1,3-dihydroimidazol-4-yl)prop-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl (Z)-3-(2-oxo-1,3-dihydroimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 23629679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).