4-carbonisocyanatidoylpent-4-enyl 2-methylprop-2-enoate

C11H13NO4 — CID 87772513

IUPAC4-carbonisocyanatidoylpent-4-enyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(=C)C(=O)N=C=O
InChIInChI=1S/C11H13NO4/c1-8(2)11(15)16-6-4-5-9(3)10(14)12-7-13/h1,3-6H2,2H3
InChIKeyLCQNOKOJLNZBMM-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.30
Rot. Bonds6

About 4-carbonisocyanatidoylpent-4-enyl 2-methylprop-2-enoate

4-carbonisocyanatidoylpent-4-enyl 2-methylprop-2-enoate (PubChem CID 87772513) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-carbonisocyanatidoylpent-4-enyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-carbonisocyanatidoylpent-4-enyl 2-methylprop-2-enoate
PubChem CID87772513
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name4-carbonisocyanatidoylpent-4-enyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(=C)C(=O)N=C=O
InChIInChI=1S/C11H13NO4/c1-8(2)11(15)16-6-4-5-9(3)10(14)12-7-13/h1,3-6H2,2H3
InChIKeyLCQNOKOJLNZBMM-UHFFFAOYSA-N
XLogP1.30
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
butyl 2-methylprop-2-enoate;isocyanic acid
CID 172766023
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
4-acetyloxybutyl 2-methylprop-2-enoate
CID 21403527
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
CID 19011194
CID 19011194
propyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157240660
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
3-sulfanylpropyl 2-methylprop-2-enoate
CID 10034892
butyl 2-methylprop-2-enoate;methane
CID 159646333

Frequently Asked Questions

What is the IUPAC name of 4-carbonisocyanatidoylpent-4-enyl 2-methylprop-2-enoate?
The IUPAC name of 4-carbonisocyanatidoylpent-4-enyl 2-methylprop-2-enoate (CID 87772513) is 4-carbonisocyanatidoylpent-4-enyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-carbonisocyanatidoylpent-4-enyl 2-methylprop-2-enoate?
The canonical SMILES for 4-carbonisocyanatidoylpent-4-enyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(=C)C(=O)N=C=O.
What is the InChIKey of 4-carbonisocyanatidoylpent-4-enyl 2-methylprop-2-enoate?
The InChIKey is LCQNOKOJLNZBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-8(2)11(15)16-6-4-5-9(3)10(14)12-7-13/h1,3-6H2,2H3.
What are the key properties of 4-carbonisocyanatidoylpent-4-enyl 2-methylprop-2-enoate?
4-carbonisocyanatidoylpent-4-enyl 2-methylprop-2-enoate has a molecular weight of 223.23 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbonisocyanatidoylpent-4-enyl 2-methylprop-2-enoate is sourced from PubChem (CID 87772513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).