methyl 8-[methyl-[(2E,4E)-6-methylhepta-2,4-dienyl]amino]-8-oxooctanoate

C18H31NO3 — CID 22961472

IUPACmethyl 8-[methyl-[(2E,4E)-6-methylhepta-2,4-dienyl]amino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N(C)C/C=C/C=C/C(C)C
InChIInChI=1S/C18H31NO3/c1-16(2)12-8-7-11-15-19(3)17(20)13-9-5-6-10-14-18(21)22-4/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3/b11-7+,12-8+
InChIKeyMIBZFCHDLCEFGO-MKICQXMISA-N
MW309.45 g/mol
LogP3.73
Rot. Bonds11

About methyl 8-[methyl-[(2E,4E)-6-methylhepta-2,4-dienyl]amino]-8-oxooctanoate

methyl 8-[methyl-[(2E,4E)-6-methylhepta-2,4-dienyl]amino]-8-oxooctanoate (PubChem CID 22961472) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is methyl 8-[methyl-[(2E,4E)-6-methylhepta-2,4-dienyl]amino]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[methyl-[(2E,4E)-6-methylhepta-2,4-dienyl]amino]-8-oxooctanoate
PubChem CID22961472
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Namemethyl 8-[methyl-[(2E,4E)-6-methylhepta-2,4-dienyl]amino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N(C)C/C=C/C=C/C(C)C
InChIInChI=1S/C18H31NO3/c1-16(2)12-8-7-11-15-19(3)17(20)13-9-5-6-10-14-18(21)22-4/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3/b11-7+,12-8+
InChIKeyMIBZFCHDLCEFGO-MKICQXMISA-N
XLogP3.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776
methyl 21-methyldocosanoate
CID 14178788
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 5-[methyl(1-nitroethyl)amino]-5-oxopentanoate
CID 129107187
methyl 14-methylpentadec-10-enoate
CID 118599301
methyl 3-[decanoyl(methyl)amino]propanoate
CID 54979768
methyl (9E,11E,13E)-octadeca-9,11,13-trienoate
CID 6433658
methyl (E)-15-methylhexadec-11-enoate
CID 5364661
methyl 12-methyltridec-9-enoate
CID 140574334
1-O-methyl 6-O-(4-methylpentyl) hexanedioate
CID 91718008

Frequently Asked Questions

What is the IUPAC name of methyl 8-[methyl-[(2E,4E)-6-methylhepta-2,4-dienyl]amino]-8-oxooctanoate?
The IUPAC name of methyl 8-[methyl-[(2E,4E)-6-methylhepta-2,4-dienyl]amino]-8-oxooctanoate (CID 22961472) is methyl 8-[methyl-[(2E,4E)-6-methylhepta-2,4-dienyl]amino]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[methyl-[(2E,4E)-6-methylhepta-2,4-dienyl]amino]-8-oxooctanoate?
The canonical SMILES for methyl 8-[methyl-[(2E,4E)-6-methylhepta-2,4-dienyl]amino]-8-oxooctanoate is COC(=O)CCCCCCC(=O)N(C)C/C=C/C=C/C(C)C.
What is the InChIKey of methyl 8-[methyl-[(2E,4E)-6-methylhepta-2,4-dienyl]amino]-8-oxooctanoate?
The InChIKey is MIBZFCHDLCEFGO-MKICQXMISA-N. The full InChI is InChI=1S/C18H31NO3/c1-16(2)12-8-7-11-15-19(3)17(20)13-9-5-6-10-14-18(21)22-4/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3/b11-7+,12-8+.
What are the key properties of methyl 8-[methyl-[(2E,4E)-6-methylhepta-2,4-dienyl]amino]-8-oxooctanoate?
methyl 8-[methyl-[(2E,4E)-6-methylhepta-2,4-dienyl]amino]-8-oxooctanoate has a molecular weight of 309.45 g/mol, XLogP of 3.73, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[methyl-[(2E,4E)-6-methylhepta-2,4-dienyl]amino]-8-oxooctanoate is sourced from PubChem (CID 22961472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).