tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]non-8-ynoate

C18H29NO4 — CID 147410808

IUPACtert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]non-8-ynoate
SMILESC#CCCCCC(CC(=O)OC(C)(C)C)=NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO4/c1-8-9-10-11-12-14(13-15(20)22-17(2,3)4)19-16(21)23-18(5,6)7/h1H,9-13H2,2-7H3
InChIKeyDQOJGYGQJVISFS-UHFFFAOYSA-N
MW323.43 g/mol
LogP4.29
Rot. Bonds6

About tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]non-8-ynoate

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]non-8-ynoate (PubChem CID 147410808) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]non-8-ynoate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]non-8-ynoate
PubChem CID147410808
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]non-8-ynoate
SMILESC#CCCCCC(CC(=O)OC(C)(C)C)=NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO4/c1-8-9-10-11-12-14(13-15(20)22-17(2,3)4)19-16(21)23-18(5,6)7/h1H,9-13H2,2-7H3
InChIKeyDQOJGYGQJVISFS-UHFFFAOYSA-N
XLogP4.29
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]oct-7-ynoate
CID 149141435
Tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]hept-6-ynoate
CID 158671785
Tert-butyl 11-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]dodecanoate
CID 159141815
7-[(2-Methylpropan-2-yl)oxycarbonylimino]octanoic acid
CID 161596889

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]non-8-ynoate?
The IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]non-8-ynoate (CID 147410808) is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]non-8-ynoate.
What is the SMILES notation for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]non-8-ynoate?
The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]non-8-ynoate is C#CCCCCC(CC(=O)OC(C)(C)C)=NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]non-8-ynoate?
The InChIKey is DQOJGYGQJVISFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-8-9-10-11-12-14(13-15(20)22-17(2,3)4)19-16(21)23-18(5,6)7/h1H,9-13H2,2-7H3.
What are the key properties of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]non-8-ynoate?
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]non-8-ynoate has a molecular weight of 323.43 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]non-8-ynoate is sourced from PubChem (CID 147410808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).