1-butoxybutane;butyl 2-hydroxy-2-(2-methylprop-2-enoylamino)acetate

C18H35NO5 — CID 18954899

IUPAC1-butoxybutane;butyl 2-hydroxy-2-(2-methylprop-2-enoylamino)acetate
SMILESC=C(C)C(=O)NC(O)C(=O)OCCCC.CCCCOCCCC
InChIInChI=1S/C10H17NO4.C8H18O/c1-4-5-6-15-10(14)9(13)11-8(12)7(2)3;1-3-5-7-9-8-6-4-2/h9,13H,2,4-6H2,1,3H3,(H,11,12);3-8H2,1-2H3
InChIKeyKVJVOTJQHCQQOS-UHFFFAOYSA-N
MW345.48 g/mol
LogP2.94
Rot. Bonds12

About 1-butoxybutane;butyl 2-hydroxy-2-(2-methylprop-2-enoylamino)acetate

1-butoxybutane;butyl 2-hydroxy-2-(2-methylprop-2-enoylamino)acetate (PubChem CID 18954899) has the molecular formula C18H35NO5 and a molecular weight of 345.48 g/mol. Its IUPAC name is 1-butoxybutane;butyl 2-hydroxy-2-(2-methylprop-2-enoylamino)acetate.

Molecular Properties

Compound Name1-butoxybutane;butyl 2-hydroxy-2-(2-methylprop-2-enoylamino)acetate
PubChem CID18954899
Molecular FormulaC18H35NO5
Molecular Weight345.48 g/mol
Exact Mass345.25
IUPAC Name1-butoxybutane;butyl 2-hydroxy-2-(2-methylprop-2-enoylamino)acetate
SMILESC=C(C)C(=O)NC(O)C(=O)OCCCC.CCCCOCCCC
InChIInChI=1S/C10H17NO4.C8H18O/c1-4-5-6-15-10(14)9(13)11-8(12)7(2)3;1-3-5-7-9-8-6-4-2/h9,13H,2,4-6H2,1,3H3,(H,11,12);3-8H2,1-2H3
InChIKeyKVJVOTJQHCQQOS-UHFFFAOYSA-N
XLogP2.94
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;butyl 2-hydroxy-2-(2-methylprop-2-enoylamino)acetate?
The IUPAC name of 1-butoxybutane;butyl 2-hydroxy-2-(2-methylprop-2-enoylamino)acetate (CID 18954899) is 1-butoxybutane;butyl 2-hydroxy-2-(2-methylprop-2-enoylamino)acetate.
What is the SMILES notation for 1-butoxybutane;butyl 2-hydroxy-2-(2-methylprop-2-enoylamino)acetate?
The canonical SMILES for 1-butoxybutane;butyl 2-hydroxy-2-(2-methylprop-2-enoylamino)acetate is C=C(C)C(=O)NC(O)C(=O)OCCCC.CCCCOCCCC.
What is the InChIKey of 1-butoxybutane;butyl 2-hydroxy-2-(2-methylprop-2-enoylamino)acetate?
The InChIKey is KVJVOTJQHCQQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4.C8H18O/c1-4-5-6-15-10(14)9(13)11-8(12)7(2)3;1-3-5-7-9-8-6-4-2/h9,13H,2,4-6H2,1,3H3,(H,11,12);3-8H2,1-2H3.
What are the key properties of 1-butoxybutane;butyl 2-hydroxy-2-(2-methylprop-2-enoylamino)acetate?
1-butoxybutane;butyl 2-hydroxy-2-(2-methylprop-2-enoylamino)acetate has a molecular weight of 345.48 g/mol, XLogP of 2.94, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;butyl 2-hydroxy-2-(2-methylprop-2-enoylamino)acetate is sourced from PubChem (CID 18954899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).