methyl (2S)-2-(decylideneamino)-3-methylbutanoate

C16H31NO2 — CID 24805670

IUPACmethyl (2S)-2-(decylideneamino)-3-methylbutanoate
SMILESCCCCCCCCC/C=N/[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C16H31NO2/c1-5-6-7-8-9-10-11-12-13-17-15(14(2)3)16(18)19-4/h13-15H,5-12H2,1-4H3/b17-13+/t15-/m0/s1
InChIKeyYJZRLNKMVAJHGD-XOAFGZPJSA-N
MW269.43 g/mol
LogP4.40
Rot. Bonds11

About methyl (2S)-2-(decylideneamino)-3-methylbutanoate

methyl (2S)-2-(decylideneamino)-3-methylbutanoate (PubChem CID 24805670) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is methyl (2S)-2-(decylideneamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(decylideneamino)-3-methylbutanoate
PubChem CID24805670
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Namemethyl (2S)-2-(decylideneamino)-3-methylbutanoate
SMILESCCCCCCCCC/C=N/[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C16H31NO2/c1-5-6-7-8-9-10-11-12-13-17-15(14(2)3)16(18)19-4/h13-15H,5-12H2,1-4H3/b17-13+/t15-/m0/s1
InChIKeyYJZRLNKMVAJHGD-XOAFGZPJSA-N
XLogP4.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(decylideneamino)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(decylideneamino)-3-methylbutanoate (CID 24805670) is methyl (2S)-2-(decylideneamino)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(decylideneamino)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(decylideneamino)-3-methylbutanoate is CCCCCCCCC/C=N/[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-(decylideneamino)-3-methylbutanoate?
The InChIKey is YJZRLNKMVAJHGD-XOAFGZPJSA-N. The full InChI is InChI=1S/C16H31NO2/c1-5-6-7-8-9-10-11-12-13-17-15(14(2)3)16(18)19-4/h13-15H,5-12H2,1-4H3/b17-13+/t15-/m0/s1.
What are the key properties of methyl (2S)-2-(decylideneamino)-3-methylbutanoate?
methyl (2S)-2-(decylideneamino)-3-methylbutanoate has a molecular weight of 269.43 g/mol, XLogP of 4.40, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(decylideneamino)-3-methylbutanoate is sourced from PubChem (CID 24805670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).