methyl 9-[bis(prop-2-enyl)amino]-9-oxononanoate

C16H27NO3 — CID 135391094

IUPACmethyl 9-[bis(prop-2-enyl)amino]-9-oxononanoate
SMILESC=CCN(CC=C)C(=O)CCCCCCCC(=O)OC
InChIInChI=1S/C16H27NO3/c1-4-13-17(14-5-2)15(18)11-9-7-6-8-10-12-16(19)20-3/h4-5H,1-2,6-14H2,3H3
InChIKeyDAGUALPTHFMXMM-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.09
Rot. Bonds12

About methyl 9-[bis(prop-2-enyl)amino]-9-oxononanoate

methyl 9-[bis(prop-2-enyl)amino]-9-oxononanoate (PubChem CID 135391094) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is methyl 9-[bis(prop-2-enyl)amino]-9-oxononanoate.

Molecular Properties

Compound Namemethyl 9-[bis(prop-2-enyl)amino]-9-oxononanoate
PubChem CID135391094
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Namemethyl 9-[bis(prop-2-enyl)amino]-9-oxononanoate
SMILESC=CCN(CC=C)C(=O)CCCCCCCC(=O)OC
InChIInChI=1S/C16H27NO3/c1-4-13-17(14-5-2)15(18)11-9-7-6-8-10-12-16(19)20-3/h4-5H,1-2,6-14H2,3H3
InChIKeyDAGUALPTHFMXMM-UHFFFAOYSA-N
XLogP3.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[bis(prop-2-enyl)amino]-9-oxononanoate?
The IUPAC name of methyl 9-[bis(prop-2-enyl)amino]-9-oxononanoate (CID 135391094) is methyl 9-[bis(prop-2-enyl)amino]-9-oxononanoate.
What is the SMILES notation for methyl 9-[bis(prop-2-enyl)amino]-9-oxononanoate?
The canonical SMILES for methyl 9-[bis(prop-2-enyl)amino]-9-oxononanoate is C=CCN(CC=C)C(=O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl 9-[bis(prop-2-enyl)amino]-9-oxononanoate?
The InChIKey is DAGUALPTHFMXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-4-13-17(14-5-2)15(18)11-9-7-6-8-10-12-16(19)20-3/h4-5H,1-2,6-14H2,3H3.
What are the key properties of methyl 9-[bis(prop-2-enyl)amino]-9-oxononanoate?
methyl 9-[bis(prop-2-enyl)amino]-9-oxononanoate has a molecular weight of 281.40 g/mol, XLogP of 3.09, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[bis(prop-2-enyl)amino]-9-oxononanoate is sourced from PubChem (CID 135391094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).