2-[(2,6-dimethyl-4-methylideneheptan-3-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate

C17H29NO4 — CID 138570886

IUPAC2-[(2,6-dimethyl-4-methylideneheptan-3-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OC(C(=C)CC(C)C)C(C)C
InChIInChI=1S/C17H29NO4/c1-11(2)10-14(7)15(12(3)4)22-17(20)18-8-9-21-16(19)13(5)6/h11-12,15H,5,7-10H2,1-4,6H3,(H,18,20)
InChIKeyLPRKQVMGHDHOEC-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.46
Rot. Bonds9

About 2-[(2,6-dimethyl-4-methylideneheptan-3-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[(2,6-dimethyl-4-methylideneheptan-3-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 138570886) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 2-[(2,6-dimethyl-4-methylideneheptan-3-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(2,6-dimethyl-4-methylideneheptan-3-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID138570886
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name2-[(2,6-dimethyl-4-methylideneheptan-3-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OC(C(=C)CC(C)C)C(C)C
InChIInChI=1S/C17H29NO4/c1-11(2)10-14(7)15(12(3)4)22-17(20)18-8-9-21-16(19)13(5)6/h11-12,15H,5,7-10H2,1-4,6H3,(H,18,20)
InChIKeyLPRKQVMGHDHOEC-UHFFFAOYSA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2,2,4-trimethylpentan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 166881112
2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58975887
2-(2,2,5,5-tetramethylhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 89000267
2-(methoxycarbonylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 158290359
2-[1-[3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-2,2-bis[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxymethyl]propoxy]propan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 153289545
2-[2-[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propyl]sulfanylethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 89211760
2-(2-methoxypropanoylamino)ethyl 2-methylprop-2-enoate
CID 89184726
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 123465925
2-[1-(methylamino)pentan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 165000020
2-[2-(4-methylpentoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 166456371
3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethyl-4-methylideneheptan-3-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(2,6-dimethyl-4-methylideneheptan-3-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 138570886) is 2-[(2,6-dimethyl-4-methylideneheptan-3-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(2,6-dimethyl-4-methylideneheptan-3-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(2,6-dimethyl-4-methylideneheptan-3-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OC(C(=C)CC(C)C)C(C)C.
What is the InChIKey of 2-[(2,6-dimethyl-4-methylideneheptan-3-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is LPRKQVMGHDHOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-11(2)10-14(7)15(12(3)4)22-17(20)18-8-9-21-16(19)13(5)6/h11-12,15H,5,7-10H2,1-4,6H3,(H,18,20).
What are the key properties of 2-[(2,6-dimethyl-4-methylideneheptan-3-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate?
2-[(2,6-dimethyl-4-methylideneheptan-3-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 311.42 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethyl-4-methylideneheptan-3-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 138570886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).