12-[methyl(5-methyltridec-1-en-2-yl)amino]dodecan-5-one

C27H53NO — CID 142401951

IUPAC12-[methyl(5-methyltridec-1-en-2-yl)amino]dodecan-5-one
SMILESC=C(CCC(C)CCCCCCCC)N(C)CCCCCCCC(=O)CCCC
InChIInChI=1S/C27H53NO/c1-6-8-10-11-13-16-19-25(3)22-23-26(4)28(5)24-18-15-12-14-17-21-27(29)20-9-7-2/h25H,4,6-24H2,1-3,5H3
InChIKeyMIFBWYQLMSRAER-UHFFFAOYSA-N
MW407.73 g/mol
LogP8.70
Rot. Bonds22

About 12-[methyl(5-methyltridec-1-en-2-yl)amino]dodecan-5-one

12-[methyl(5-methyltridec-1-en-2-yl)amino]dodecan-5-one (PubChem CID 142401951) has the molecular formula C27H53NO and a molecular weight of 407.73 g/mol. Its IUPAC name is 12-[methyl(5-methyltridec-1-en-2-yl)amino]dodecan-5-one.

Molecular Properties

Compound Name12-[methyl(5-methyltridec-1-en-2-yl)amino]dodecan-5-one
PubChem CID142401951
Molecular FormulaC27H53NO
Molecular Weight407.73 g/mol
Exact Mass407.41
IUPAC Name12-[methyl(5-methyltridec-1-en-2-yl)amino]dodecan-5-one
SMILESC=C(CCC(C)CCCCCCCC)N(C)CCCCCCCC(=O)CCCC
InChIInChI=1S/C27H53NO/c1-6-8-10-11-13-16-19-25(3)22-23-26(4)28(5)24-18-15-12-14-17-21-27(29)20-9-7-2/h25H,4,6-24H2,1-3,5H3
InChIKeyMIFBWYQLMSRAER-UHFFFAOYSA-N
XLogP8.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.73
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-[methyl(5-methyltridec-1-en-2-yl)amino]dodecan-5-one?
The IUPAC name of 12-[methyl(5-methyltridec-1-en-2-yl)amino]dodecan-5-one (CID 142401951) is 12-[methyl(5-methyltridec-1-en-2-yl)amino]dodecan-5-one.
What is the SMILES notation for 12-[methyl(5-methyltridec-1-en-2-yl)amino]dodecan-5-one?
The canonical SMILES for 12-[methyl(5-methyltridec-1-en-2-yl)amino]dodecan-5-one is C=C(CCC(C)CCCCCCCC)N(C)CCCCCCCC(=O)CCCC.
What is the InChIKey of 12-[methyl(5-methyltridec-1-en-2-yl)amino]dodecan-5-one?
The InChIKey is MIFBWYQLMSRAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO/c1-6-8-10-11-13-16-19-25(3)22-23-26(4)28(5)24-18-15-12-14-17-21-27(29)20-9-7-2/h25H,4,6-24H2,1-3,5H3.
What are the key properties of 12-[methyl(5-methyltridec-1-en-2-yl)amino]dodecan-5-one?
12-[methyl(5-methyltridec-1-en-2-yl)amino]dodecan-5-one has a molecular weight of 407.73 g/mol, XLogP of 8.70, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[methyl(5-methyltridec-1-en-2-yl)amino]dodecan-5-one is sourced from PubChem (CID 142401951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).