methyl 9-[bis(2-methylpropyl)amino]-9-oxononanoate

C18H35NO3 — CID 135391107

IUPACmethyl 9-[bis(2-methylpropyl)amino]-9-oxononanoate
SMILESCOC(=O)CCCCCCCC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C18H35NO3/c1-15(2)13-19(14-16(3)4)17(20)11-9-7-6-8-10-12-18(21)22-5/h15-16H,6-14H2,1-5H3
InChIKeyRFKBVOSPWCCQNY-UHFFFAOYSA-N
MW313.48 g/mol
LogP4.03
Rot. Bonds12

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

methyl 9-[bis(2-methylpropyl)amino]-9-oxononanoate (PubChem CID 135391107) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is methyl 9-[bis(2-methylpropyl)amino]-9-oxononanoate.

Molecular Properties

Compound Namemethyl 9-[bis(2-methylpropyl)amino]-9-oxononanoate
PubChem CID135391107
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Namemethyl 9-[bis(2-methylpropyl)amino]-9-oxononanoate
SMILESCOC(=O)CCCCCCCC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C18H35NO3/c1-15(2)13-19(14-16(3)4)17(20)11-9-7-6-8-10-12-18(21)22-5/h15-16H,6-14H2,1-5H3
InChIKeyRFKBVOSPWCCQNY-UHFFFAOYSA-N
XLogP4.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 9-[bis(2-methylpropyl)amino]-9-oxononanoate?
The IUPAC name of methyl 9-[bis(2-methylpropyl)amino]-9-oxononanoate (CID 135391107) is methyl 9-[bis(2-methylpropyl)amino]-9-oxononanoate.
What is the SMILES notation for methyl 9-[bis(2-methylpropyl)amino]-9-oxononanoate?
The canonical SMILES for methyl 9-[bis(2-methylpropyl)amino]-9-oxononanoate is COC(=O)CCCCCCCC(=O)N(CC(C)C)CC(C)C.
What is the InChIKey of methyl 9-[bis(2-methylpropyl)amino]-9-oxononanoate?
The InChIKey is RFKBVOSPWCCQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO3/c1-15(2)13-19(14-16(3)4)17(20)11-9-7-6-8-10-12-18(21)22-5/h15-16H,6-14H2,1-5H3.
What are the key properties of methyl 9-[bis(2-methylpropyl)amino]-9-oxononanoate?
methyl 9-[bis(2-methylpropyl)amino]-9-oxononanoate has a molecular weight of 313.48 g/mol, XLogP of 4.03, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[bis(2-methylpropyl)amino]-9-oxononanoate is sourced from PubChem (CID 135391107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).