4-methylpent-3-enyl 2-isocyanoacetate

C9H13NO2 — CID 55265308

IUPAC4-methylpent-3-enyl 2-isocyanoacetate
SMILES[C-]#[N+]CC(=O)OCCC=C(C)C
InChIInChI=1S/C9H13NO2/c1-8(2)5-4-6-12-9(11)7-10-3/h5H,4,6-7H2,1-2H3
InChIKeyIXADZKNBMJWNPH-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.81
Rot. Bonds4

About 4-methylpent-3-enyl 2-isocyanoacetate

4-methylpent-3-enyl 2-isocyanoacetate (PubChem CID 55265308) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-methylpent-3-enyl 2-isocyanoacetate.

Molecular Properties

Compound Name4-methylpent-3-enyl 2-isocyanoacetate
PubChem CID55265308
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name4-methylpent-3-enyl 2-isocyanoacetate
SMILES[C-]#[N+]CC(=O)OCCC=C(C)C
InChIInChI=1S/C9H13NO2/c1-8(2)5-4-6-12-9(11)7-10-3/h5H,4,6-7H2,1-2H3
InChIKeyIXADZKNBMJWNPH-UHFFFAOYSA-N
XLogP1.81
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-isocyanoacetate
CID 164778547
3,7-dimethyloct-6-enyl 3-methylbut-3-enoate
CID 21156119
ethyl (3S)-3-amino-7-methyloct-6-enoate
CID 129027136
potassium;ethyl 2-isocyanoacetate;methyl 2-isocyanoacetate
CID 159260548
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
CID 166747683
3-methylbut-2-enyl acetate
CID 87304509
4-methylpent-3-enoxysilane
CID 154093735
dimethyl 2-(4-methylpent-3-enyl)propanedioate
CID 71348601
methyl 5-methylhex-4-enoate
CID 10909672
1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
CID 91701782

Frequently Asked Questions

What is the IUPAC name of 4-methylpent-3-enyl 2-isocyanoacetate?
The IUPAC name of 4-methylpent-3-enyl 2-isocyanoacetate (CID 55265308) is 4-methylpent-3-enyl 2-isocyanoacetate.
What is the SMILES notation for 4-methylpent-3-enyl 2-isocyanoacetate?
The canonical SMILES for 4-methylpent-3-enyl 2-isocyanoacetate is [C-]#[N+]CC(=O)OCCC=C(C)C.
What is the InChIKey of 4-methylpent-3-enyl 2-isocyanoacetate?
The InChIKey is IXADZKNBMJWNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-8(2)5-4-6-12-9(11)7-10-3/h5H,4,6-7H2,1-2H3.
What are the key properties of 4-methylpent-3-enyl 2-isocyanoacetate?
4-methylpent-3-enyl 2-isocyanoacetate has a molecular weight of 167.21 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-3-enyl 2-isocyanoacetate is sourced from PubChem (CID 55265308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).