methyl 6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonanoate

C16H29NO5 — CID 135071142

IUPACmethyl 6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonanoate
SMILESCCCC(CCCCC(=O)OC)N(C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5/c1-6-9-13(10-7-8-11-14(19)21-5)17(12-18)15(20)22-16(2,3)4/h12-13H,6-11H2,1-5H3
InChIKeyXRCJKJIGSXWBEL-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.28
Rot. Bonds9

About methyl 6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonanoate

methyl 6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonanoate (PubChem CID 135071142) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is methyl 6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonanoate.

Molecular Properties

Compound Namemethyl 6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonanoate
PubChem CID135071142
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Namemethyl 6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonanoate
SMILESCCCC(CCCCC(=O)OC)N(C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5/c1-6-9-13(10-7-8-11-14(19)21-5)17(12-18)15(20)22-16(2,3)4/h12-13H,6-11H2,1-5H3
InChIKeyXRCJKJIGSXWBEL-UHFFFAOYSA-N
XLogP3.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonanoate?
The IUPAC name of methyl 6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonanoate (CID 135071142) is methyl 6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonanoate.
What is the SMILES notation for methyl 6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonanoate?
The canonical SMILES for methyl 6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonanoate is CCCC(CCCCC(=O)OC)N(C=O)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonanoate?
The InChIKey is XRCJKJIGSXWBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO5/c1-6-9-13(10-7-8-11-14(19)21-5)17(12-18)15(20)22-16(2,3)4/h12-13H,6-11H2,1-5H3.
What are the key properties of methyl 6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonanoate?
methyl 6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonanoate has a molecular weight of 315.41 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]nonanoate is sourced from PubChem (CID 135071142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).