methyl 3-amino-3,5,5-trimethyl-6-(2-methylpropylamino)hept-6-enoate

C15H30N2O2 — CID 155248935

IUPACmethyl 3-amino-3,5,5-trimethyl-6-(2-methylpropylamino)hept-6-enoate
SMILESC=C(NCC(C)C)C(C)(C)CC(C)(N)CC(=O)OC
InChIInChI=1S/C15H30N2O2/c1-11(2)9-17-12(3)14(4,5)10-15(6,16)8-13(18)19-7/h11,17H,3,8-10,16H2,1-2,4-7H3
InChIKeyBRNIIOKQPUPJRU-UHFFFAOYSA-N
MW270.42 g/mol
LogP2.44
Rot. Bonds8

About methyl 3-amino-3,5,5-trimethyl-6-(2-methylpropylamino)hept-6-enoate

methyl 3-amino-3,5,5-trimethyl-6-(2-methylpropylamino)hept-6-enoate (PubChem CID 155248935) has the molecular formula C15H30N2O2 and a molecular weight of 270.42 g/mol. Its IUPAC name is methyl 3-amino-3,5,5-trimethyl-6-(2-methylpropylamino)hept-6-enoate.

Molecular Properties

Compound Namemethyl 3-amino-3,5,5-trimethyl-6-(2-methylpropylamino)hept-6-enoate
PubChem CID155248935
Molecular FormulaC15H30N2O2
Molecular Weight270.42 g/mol
Exact Mass270.23
IUPAC Namemethyl 3-amino-3,5,5-trimethyl-6-(2-methylpropylamino)hept-6-enoate
SMILESC=C(NCC(C)C)C(C)(C)CC(C)(N)CC(=O)OC
InChIInChI=1S/C15H30N2O2/c1-11(2)9-17-12(3)14(4,5)10-15(6,16)8-13(18)19-7/h11,17H,3,8-10,16H2,1-2,4-7H3
InChIKeyBRNIIOKQPUPJRU-UHFFFAOYSA-N
XLogP2.44
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3,5,5-trimethyl-6-(2-methylpropylamino)hept-6-enoate?
The IUPAC name of methyl 3-amino-3,5,5-trimethyl-6-(2-methylpropylamino)hept-6-enoate (CID 155248935) is methyl 3-amino-3,5,5-trimethyl-6-(2-methylpropylamino)hept-6-enoate.
What is the SMILES notation for methyl 3-amino-3,5,5-trimethyl-6-(2-methylpropylamino)hept-6-enoate?
The canonical SMILES for methyl 3-amino-3,5,5-trimethyl-6-(2-methylpropylamino)hept-6-enoate is C=C(NCC(C)C)C(C)(C)CC(C)(N)CC(=O)OC.
What is the InChIKey of methyl 3-amino-3,5,5-trimethyl-6-(2-methylpropylamino)hept-6-enoate?
The InChIKey is BRNIIOKQPUPJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2/c1-11(2)9-17-12(3)14(4,5)10-15(6,16)8-13(18)19-7/h11,17H,3,8-10,16H2,1-2,4-7H3.
What are the key properties of methyl 3-amino-3,5,5-trimethyl-6-(2-methylpropylamino)hept-6-enoate?
methyl 3-amino-3,5,5-trimethyl-6-(2-methylpropylamino)hept-6-enoate has a molecular weight of 270.42 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3,5,5-trimethyl-6-(2-methylpropylamino)hept-6-enoate is sourced from PubChem (CID 155248935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).