1-butoxybutane;methyl 2-hydroxy-2-(prop-2-enoylamino)acetate

C14H27NO5 — CID 18997979

IUPAC1-butoxybutane;methyl 2-hydroxy-2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NC(O)C(=O)OC.CCCCOCCCC
InChIInChI=1S/C8H18O.C6H9NO4/c1-3-5-7-9-8-6-4-2;1-3-4(8)7-5(9)6(10)11-2/h3-8H2,1-2H3;3,5,9H,1H2,2H3,(H,7,8)
InChIKeyPPUBFBPUBORGKZ-UHFFFAOYSA-N
MW289.37 g/mol
LogP1.38
Rot. Bonds9

About 1-butoxybutane;methyl 2-hydroxy-2-(prop-2-enoylamino)acetate

1-butoxybutane;methyl 2-hydroxy-2-(prop-2-enoylamino)acetate (PubChem CID 18997979) has the molecular formula C14H27NO5 and a molecular weight of 289.37 g/mol. Its IUPAC name is 1-butoxybutane;methyl 2-hydroxy-2-(prop-2-enoylamino)acetate.

Molecular Properties

Compound Name1-butoxybutane;methyl 2-hydroxy-2-(prop-2-enoylamino)acetate
PubChem CID18997979
Molecular FormulaC14H27NO5
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC Name1-butoxybutane;methyl 2-hydroxy-2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NC(O)C(=O)OC.CCCCOCCCC
InChIInChI=1S/C8H18O.C6H9NO4/c1-3-5-7-9-8-6-4-2;1-3-4(8)7-5(9)6(10)11-2/h3-8H2,1-2H3;3,5,9H,1H2,2H3,(H,7,8)
InChIKeyPPUBFBPUBORGKZ-UHFFFAOYSA-N
XLogP1.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.38
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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Related Compounds

Acetic acid, 2-hydroxy-2-[(1-oxo-2-propen-1-yl)amino]-
CID 92230
Methyl acrylamidoglycolate methyl ether
CID 156893
Acetic acid, hydroxy((1-oxo-2-propenyl)amino)-, monohydrate
CID 16211738
Methyl 2-hydroxy-2-(1-oxo-2-propenylamino)acetate
CID 157058
Butyl (acryloylamino)(butoxy)acetate
CID 57312822
Acetic acid, hydroxy((1-oxo-2-propenyl)amino)-, butyl ester
CID 174780
Ethyl hydroxy((2-methyl-1-oxoallyl)amino)acetate
CID 16205916
Ethyl Acrylamidoglycolate Ethyl Ether
CID 57306758
(2R)-2-hydroxy-2-(prop-2-enoylamino)acetic acid
CID 6931092
Methyl 2-acetyloxy-2-(prop-2-enoylamino)acetate
CID 11138127
Ethoxyethane;methyl 2-hydroxy-2-(prop-2-enoylamino)acetate
CID 17847099
Methoxymethane;methyl 2-hydroxy-2-(2-methylprop-2-enoylamino)acetate
CID 18954897

Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;methyl 2-hydroxy-2-(prop-2-enoylamino)acetate?
The IUPAC name of 1-butoxybutane;methyl 2-hydroxy-2-(prop-2-enoylamino)acetate (CID 18997979) is 1-butoxybutane;methyl 2-hydroxy-2-(prop-2-enoylamino)acetate.
What is the SMILES notation for 1-butoxybutane;methyl 2-hydroxy-2-(prop-2-enoylamino)acetate?
The canonical SMILES for 1-butoxybutane;methyl 2-hydroxy-2-(prop-2-enoylamino)acetate is C=CC(=O)NC(O)C(=O)OC.CCCCOCCCC.
What is the InChIKey of 1-butoxybutane;methyl 2-hydroxy-2-(prop-2-enoylamino)acetate?
The InChIKey is PPUBFBPUBORGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C6H9NO4/c1-3-5-7-9-8-6-4-2;1-3-4(8)7-5(9)6(10)11-2/h3-8H2,1-2H3;3,5,9H,1H2,2H3,(H,7,8).
What are the key properties of 1-butoxybutane;methyl 2-hydroxy-2-(prop-2-enoylamino)acetate?
1-butoxybutane;methyl 2-hydroxy-2-(prop-2-enoylamino)acetate has a molecular weight of 289.37 g/mol, XLogP of 1.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;methyl 2-hydroxy-2-(prop-2-enoylamino)acetate is sourced from PubChem (CID 18997979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).