butyl 3-(2-aminoethyl)-2-methylhept-2-enoate

C14H27NO2 — CID 90947574

IUPACbutyl 3-(2-aminoethyl)-2-methylhept-2-enoate
SMILESCCCCOC(=O)C(C)=C(CCN)CCCC
InChIInChI=1S/C14H27NO2/c1-4-6-8-13(9-10-15)12(3)14(16)17-11-7-5-2/h4-11,15H2,1-3H3
InChIKeyVKPXKLIWNLHQMI-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.19
Rot. Bonds9

About butyl 3-(2-aminoethyl)-2-methylhept-2-enoate

butyl 3-(2-aminoethyl)-2-methylhept-2-enoate (PubChem CID 90947574) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is butyl 3-(2-aminoethyl)-2-methylhept-2-enoate.

Molecular Properties

Compound Namebutyl 3-(2-aminoethyl)-2-methylhept-2-enoate
PubChem CID90947574
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Namebutyl 3-(2-aminoethyl)-2-methylhept-2-enoate
SMILESCCCCOC(=O)C(C)=C(CCN)CCCC
InChIInChI=1S/C14H27NO2/c1-4-6-8-13(9-10-15)12(3)14(16)17-11-7-5-2/h4-11,15H2,1-3H3
InChIKeyVKPXKLIWNLHQMI-UHFFFAOYSA-N
XLogP3.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-ethyl-2-methylundec-2-enoate
CID 175495316
octyl 2-methyl-3-propylhex-2-enoate
CID 175495507
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
butyl 2,3-dimethylhept-2-enoate;λ2-stannane
CID 174819045
octyl 3-ethyl-2-methylhex-2-enoate
CID 175495245
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
butyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
CID 142744070
dipentyl (Z)-2,3-dimethylbut-2-enedioate
CID 175563283
decyl 2,3-dimethylbut-2-enoate
CID 146279966
hexyl 2,3-dimethylhex-2-enoate
CID 175495460
acetic acid;dibutyl oxalate
CID 175057200
dibutyl 2-ethyl-3-methylbut-2-enedioate
CID 123808733

Frequently Asked Questions

What is the IUPAC name of butyl 3-(2-aminoethyl)-2-methylhept-2-enoate?
The IUPAC name of butyl 3-(2-aminoethyl)-2-methylhept-2-enoate (CID 90947574) is butyl 3-(2-aminoethyl)-2-methylhept-2-enoate.
What is the SMILES notation for butyl 3-(2-aminoethyl)-2-methylhept-2-enoate?
The canonical SMILES for butyl 3-(2-aminoethyl)-2-methylhept-2-enoate is CCCCOC(=O)C(C)=C(CCN)CCCC.
What is the InChIKey of butyl 3-(2-aminoethyl)-2-methylhept-2-enoate?
The InChIKey is VKPXKLIWNLHQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-6-8-13(9-10-15)12(3)14(16)17-11-7-5-2/h4-11,15H2,1-3H3.
What are the key properties of butyl 3-(2-aminoethyl)-2-methylhept-2-enoate?
butyl 3-(2-aminoethyl)-2-methylhept-2-enoate has a molecular weight of 241.37 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2-aminoethyl)-2-methylhept-2-enoate is sourced from PubChem (CID 90947574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).