2-[[5-(isocyanatomethyl)-3-methylhex-5-enyl]carbamoyloxy]ethyl 2-methylprop-2-enoate

C16H24N2O5 — CID 88529519

IUPAC2-[[5-(isocyanatomethyl)-3-methylhex-5-enyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(CN=C=O)CC(C)CCNC(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C16H24N2O5/c1-12(2)15(20)22-7-8-23-16(21)18-6-5-13(3)9-14(4)10-17-11-19/h13H,1,4-10H2,2-3H3,(H,18,21)
InChIKeyUUDPETVLXZKASW-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.14
Rot. Bonds11

About 2-[[5-(isocyanatomethyl)-3-methylhex-5-enyl]carbamoyloxy]ethyl 2-methylprop-2-enoate

2-[[5-(isocyanatomethyl)-3-methylhex-5-enyl]carbamoyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 88529519) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[[5-(isocyanatomethyl)-3-methylhex-5-enyl]carbamoyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[5-(isocyanatomethyl)-3-methylhex-5-enyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
PubChem CID88529519
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name2-[[5-(isocyanatomethyl)-3-methylhex-5-enyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(CN=C=O)CC(C)CCNC(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C16H24N2O5/c1-12(2)15(20)22-7-8-23-16(21)18-6-5-13(3)9-14(4)10-17-11-19/h13H,1,4-10H2,2-3H3,(H,18,21)
InChIKeyUUDPETVLXZKASW-UHFFFAOYSA-N
XLogP2.14
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-[[7-isocyanato-4-(isocyanatomethyl)heptyl]carbamoyloxy]ethoxy]propoxy]ethyl 2-methylprop-2-enoate
CID 22892452
2-[2-(4-methylpentoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 166456371
2-(2-formyloxyethoxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 89172590
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]propylcarbamic acid
CID 149304410
2-[2-[2-(prop-1-en-2-yloxymethoxy)ethoxycarbonylamino]ethoxy]ethyl 2-methylprop-2-enoate
CID 23571684
isocyanatomethyl 2-methylprop-2-enoate
CID 15109956
2-[2-[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propyl]sulfanylethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 89211760
2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 171651386
2-(6-aminohexylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 88900855
butan-2-ol;2-(5-hydroxyhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate
CID 159841339
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 123465925
2-(ethylcarbamoyloxy)ethyl 2-methylprop-2-enoate;molecular hydrogen
CID 163302346

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(isocyanatomethyl)-3-methylhex-5-enyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[5-(isocyanatomethyl)-3-methylhex-5-enyl]carbamoyloxy]ethyl 2-methylprop-2-enoate (CID 88529519) is 2-[[5-(isocyanatomethyl)-3-methylhex-5-enyl]carbamoyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[5-(isocyanatomethyl)-3-methylhex-5-enyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[5-(isocyanatomethyl)-3-methylhex-5-enyl]carbamoyloxy]ethyl 2-methylprop-2-enoate is C=C(CN=C=O)CC(C)CCNC(=O)OCCOC(=O)C(=C)C.
What is the InChIKey of 2-[[5-(isocyanatomethyl)-3-methylhex-5-enyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is UUDPETVLXZKASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-12(2)15(20)22-7-8-23-16(21)18-6-5-13(3)9-14(4)10-17-11-19/h13H,1,4-10H2,2-3H3,(H,18,21).
What are the key properties of 2-[[5-(isocyanatomethyl)-3-methylhex-5-enyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
2-[[5-(isocyanatomethyl)-3-methylhex-5-enyl]carbamoyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 324.38 g/mol, XLogP of 2.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(isocyanatomethyl)-3-methylhex-5-enyl]carbamoyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 88529519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).