decyl (E)-2-isocyano-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-2-enoate

C18H27N3O4 — CID 22943118

IUPACdecyl (E)-2-isocyano-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-2-enoate
SMILES[C-]#[N+]/C(=C/N1C(=O)CN(C)C1=O)C(=O)OCCCCCCCCCC
InChIInChI=1S/C18H27N3O4/c1-4-5-6-7-8-9-10-11-12-25-17(23)15(19-2)13-21-16(22)14-20(3)18(21)24/h13H,4-12,14H2,1,3H3/b15-13+
InChIKeyCQYZRRUNBBIYTI-FYWRMAATSA-N
MW349.43 g/mol
LogP3.32
Rot. Bonds11

About decyl (E)-2-isocyano-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-2-enoate

decyl (E)-2-isocyano-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-2-enoate (PubChem CID 22943118) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is decyl (E)-2-isocyano-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-2-enoate.

Molecular Properties

Compound Namedecyl (E)-2-isocyano-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-2-enoate
PubChem CID22943118
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Namedecyl (E)-2-isocyano-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-2-enoate
SMILES[C-]#[N+]/C(=C/N1C(=O)CN(C)C1=O)C(=O)OCCCCCCCCCC
InChIInChI=1S/C18H27N3O4/c1-4-5-6-7-8-9-10-11-12-25-17(23)15(19-2)13-21-16(22)14-20(3)18(21)24/h13H,4-12,14H2,1,3H3/b15-13+
InChIKeyCQYZRRUNBBIYTI-FYWRMAATSA-N
XLogP3.32
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl 3-hydroxy-2-isocyanoprop-2-enoate
CID 76646399
sodium (E)-3-dodecoxy-2-isocyano-3-oxoprop-1-en-1-olate
CID 59961214
ditridecyl oxalate
CID 18377796
2,6-dichloro-4-(3-heptoxy-2-isocyano-3-oxoprop-1-enyl)phenolate
CID 58693338
octadecyl 2-hydroxybut-2-enoate
CID 141498457
undecyl (E)-2-methylbut-2-enoate
CID 91701896
nonyl 8-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl-octylamino]octanoate
CID 155180199
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
dioctyl carbonate
CID 174882674
heptyl octyl carbonate
CID 21498015
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299

Frequently Asked Questions

What is the IUPAC name of decyl (E)-2-isocyano-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-2-enoate?
The IUPAC name of decyl (E)-2-isocyano-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-2-enoate (CID 22943118) is decyl (E)-2-isocyano-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-2-enoate.
What is the SMILES notation for decyl (E)-2-isocyano-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-2-enoate?
The canonical SMILES for decyl (E)-2-isocyano-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-2-enoate is [C-]#[N+]/C(=C/N1C(=O)CN(C)C1=O)C(=O)OCCCCCCCCCC.
What is the InChIKey of decyl (E)-2-isocyano-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-2-enoate?
The InChIKey is CQYZRRUNBBIYTI-FYWRMAATSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-4-5-6-7-8-9-10-11-12-25-17(23)15(19-2)13-21-16(22)14-20(3)18(21)24/h13H,4-12,14H2,1,3H3/b15-13+.
What are the key properties of decyl (E)-2-isocyano-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-2-enoate?
decyl (E)-2-isocyano-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-2-enoate has a molecular weight of 349.43 g/mol, XLogP of 3.32, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (E)-2-isocyano-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-2-enoate is sourced from PubChem (CID 22943118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).