ethyl 11-(4-methylpentan-2-ylideneamino)undecanoate

C19H37NO2 — CID 146535009

IUPACethyl 11-(4-methylpentan-2-ylideneamino)undecanoate
SMILESCCOC(=O)CCCCCCCCCC/N=C(\C)CC(C)C
InChIInChI=1S/C19H37NO2/c1-5-22-19(21)14-12-10-8-6-7-9-11-13-15-20-18(4)16-17(2)3/h17H,5-16H2,1-4H3/b20-18+
InChIKeyYKAMPPUDLWGVHK-CZIZESTLSA-N
MW311.51 g/mol
LogP5.57
Rot. Bonds14

About ethyl 11-(4-methylpentan-2-ylideneamino)undecanoate

ethyl 11-(4-methylpentan-2-ylideneamino)undecanoate (PubChem CID 146535009) has the molecular formula C19H37NO2 and a molecular weight of 311.51 g/mol. Its IUPAC name is ethyl 11-(4-methylpentan-2-ylideneamino)undecanoate.

Molecular Properties

Compound Nameethyl 11-(4-methylpentan-2-ylideneamino)undecanoate
PubChem CID146535009
Molecular FormulaC19H37NO2
Molecular Weight311.51 g/mol
Exact Mass311.28
IUPAC Nameethyl 11-(4-methylpentan-2-ylideneamino)undecanoate
SMILESCCOC(=O)CCCCCCCCCC/N=C(\C)CC(C)C
InChIInChI=1S/C19H37NO2/c1-5-22-19(21)14-12-10-8-6-7-9-11-13-15-20-18(4)16-17(2)3/h17H,5-16H2,1-4H3/b20-18+
InChIKeyYKAMPPUDLWGVHK-CZIZESTLSA-N
XLogP5.57
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 55.57
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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Related Compounds

methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-2-yl)octanoate
CID 14841012
Methyl 8-(5-hexyl-1-pyrroline-2-yl)octanoate
CID 54513824
methyl 3-[(2S)-2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl]propanoate
CID 134858924
Methyl 8-(6-pentyl-2,3,4,5-tetrahydropyridin-2-yl)octanoate
CID 10781216
methyl 6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate
CID 18340028
Ethyl 4-[8-[(1-ethoxy-2-methyl-1-oxododecan-4-ylidene)amino]octylimino]-2-methyldodecanoate
CID 53694846
Ethyl 4-[5-[(6-ethoxy-5-methyl-6-oxohexan-3-ylidene)amino]pentylimino]-2-methylhexanoate
CID 54554622
11-[(4-Ethoxy-4-oxobutan-2-ylidene)amino]undecanoic acid
CID 56609518
methyl (2R)-6-[(2R)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate
CID 59908790
methyl (2S)-6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate
CID 59908798
methyl (2R)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate
CID 59924275
methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate
CID 59924279

Frequently Asked Questions

What is the IUPAC name of ethyl 11-(4-methylpentan-2-ylideneamino)undecanoate?
The IUPAC name of ethyl 11-(4-methylpentan-2-ylideneamino)undecanoate (CID 146535009) is ethyl 11-(4-methylpentan-2-ylideneamino)undecanoate.
What is the SMILES notation for ethyl 11-(4-methylpentan-2-ylideneamino)undecanoate?
The canonical SMILES for ethyl 11-(4-methylpentan-2-ylideneamino)undecanoate is CCOC(=O)CCCCCCCCCC/N=C(\C)CC(C)C.
What is the InChIKey of ethyl 11-(4-methylpentan-2-ylideneamino)undecanoate?
The InChIKey is YKAMPPUDLWGVHK-CZIZESTLSA-N. The full InChI is InChI=1S/C19H37NO2/c1-5-22-19(21)14-12-10-8-6-7-9-11-13-15-20-18(4)16-17(2)3/h17H,5-16H2,1-4H3/b20-18+.
What are the key properties of ethyl 11-(4-methylpentan-2-ylideneamino)undecanoate?
ethyl 11-(4-methylpentan-2-ylideneamino)undecanoate has a molecular weight of 311.51 g/mol, XLogP of 5.57, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-(4-methylpentan-2-ylideneamino)undecanoate is sourced from PubChem (CID 146535009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).