18-aminooctadecyl 3-methyl-2-methylidenebutanoate

C24H47NO2 — CID 130298761

IUPAC18-aminooctadecyl 3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCCCCCCCCCCCCCCCCCCN)C(C)C
InChIInChI=1S/C24H47NO2/c1-22(2)23(3)24(26)27-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-25/h22H,3-21,25H2,1-2H3
InChIKeyVOEKBRAAYGVTSP-UHFFFAOYSA-N
MW381.65 g/mol
LogP6.94
Rot. Bonds20

About 18-aminooctadecyl 3-methyl-2-methylidenebutanoate

18-aminooctadecyl 3-methyl-2-methylidenebutanoate (PubChem CID 130298761) has the molecular formula C24H47NO2 and a molecular weight of 381.65 g/mol. Its IUPAC name is 18-aminooctadecyl 3-methyl-2-methylidenebutanoate.

Molecular Properties

Compound Name18-aminooctadecyl 3-methyl-2-methylidenebutanoate
PubChem CID130298761
Molecular FormulaC24H47NO2
Molecular Weight381.65 g/mol
Exact Mass381.36
IUPAC Name18-aminooctadecyl 3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCCCCCCCCCCCCCCCCCCN)C(C)C
InChIInChI=1S/C24H47NO2/c1-22(2)23(3)24(26)27-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-25/h22H,3-21,25H2,1-2H3
InChIKeyVOEKBRAAYGVTSP-UHFFFAOYSA-N
XLogP6.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 56.94
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

octyl 3-methyl-2-methylidenebutanoate
CID 139998259
8-aminooctyl 2-methylpropanoate
CID 88886116
3-hydroxybutyl 3-methyl-2-methylidenebutanoate
CID 88815777
4-aminobutyl 6-amino-2-methylidenehexanoate
CID 57271260
2-methylpropyl 3-methyl-2-methylidenebutanoate
CID 139998385
3-aminopropyl 2-methylpropanoate
CID 59078098
hexane-1,6-diamine;2-methylpropanoic acid
CID 21426939
bis(6-aminohexyl) carbonate
CID 87932900
12-aminododecyl 3-hydroxy-2-methylprop-2-enoate
CID 175402225
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
octyl 3-hydroxy-2-methylidenehexanoate
CID 57117577
9-propan-2-yloxynonyl 2-methylprop-2-enoate
CID 58451766

Frequently Asked Questions

What is the IUPAC name of 18-aminooctadecyl 3-methyl-2-methylidenebutanoate?
The IUPAC name of 18-aminooctadecyl 3-methyl-2-methylidenebutanoate (CID 130298761) is 18-aminooctadecyl 3-methyl-2-methylidenebutanoate.
What is the SMILES notation for 18-aminooctadecyl 3-methyl-2-methylidenebutanoate?
The canonical SMILES for 18-aminooctadecyl 3-methyl-2-methylidenebutanoate is C=C(C(=O)OCCCCCCCCCCCCCCCCCCN)C(C)C.
What is the InChIKey of 18-aminooctadecyl 3-methyl-2-methylidenebutanoate?
The InChIKey is VOEKBRAAYGVTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO2/c1-22(2)23(3)24(26)27-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-25/h22H,3-21,25H2,1-2H3.
What are the key properties of 18-aminooctadecyl 3-methyl-2-methylidenebutanoate?
18-aminooctadecyl 3-methyl-2-methylidenebutanoate has a molecular weight of 381.65 g/mol, XLogP of 6.94, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-aminooctadecyl 3-methyl-2-methylidenebutanoate is sourced from PubChem (CID 130298761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).