2-(4-butoxybut-2-enoylamino)prop-2-enoic acid

C11H17NO4 — CID 139614471

IUPAC2-(4-butoxybut-2-enoylamino)prop-2-enoic acid
SMILESC=C(NC(=O)C=CCOCCCC)C(=O)O
InChIInChI=1S/C11H17NO4/c1-3-4-7-16-8-5-6-10(13)12-9(2)11(14)15/h5-6H,2-4,7-8H2,1H3,(H,12,13)(H,14,15)
InChIKeyXJMZOKNVULCPFV-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.07
Rot. Bonds8

About 2-(4-butoxybut-2-enoylamino)prop-2-enoic acid

2-(4-butoxybut-2-enoylamino)prop-2-enoic acid (PubChem CID 139614471) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-(4-butoxybut-2-enoylamino)prop-2-enoic acid.

Molecular Properties

Compound Name2-(4-butoxybut-2-enoylamino)prop-2-enoic acid
PubChem CID139614471
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-(4-butoxybut-2-enoylamino)prop-2-enoic acid
SMILESC=C(NC(=O)C=CCOCCCC)C(=O)O
InChIInChI=1S/C11H17NO4/c1-3-4-7-16-8-5-6-10(13)12-9(2)11(14)15/h5-6H,2-4,7-8H2,1H3,(H,12,13)(H,14,15)
InChIKeyXJMZOKNVULCPFV-UHFFFAOYSA-N
XLogP1.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-(2-methylprop-2-enoyl)but-2-enamide
CID 139892329
(2E,4E)-6-butoxyhexa-2,4-dienoic acid
CID 88991006
2-(pentanoylamino)prop-2-enoic acid
CID 87954179
ethyl (E)-4-pentoxybut-2-enoate
CID 80545756
2-(butoxymethyl)prop-2-enoic acid
CID 23505124
2-(octadecanoylamino)prop-2-enoic acid
CID 126504560
1-but-2-enoxybutane
CID 543904
acetic acid;1-butoxybutane
CID 22256220
3-butoxy-N-ethylprop-1-en-1-amine
CID 150350485
N-(butoxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoyl prop-2-enoate
CID 174374068
(Z)-1-butoxy-4-chlorobut-2-ene
CID 14686667
1-butoxybutane;N-(hydroxymethyl)prop-2-enamide
CID 19910245

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxybut-2-enoylamino)prop-2-enoic acid?
The IUPAC name of 2-(4-butoxybut-2-enoylamino)prop-2-enoic acid (CID 139614471) is 2-(4-butoxybut-2-enoylamino)prop-2-enoic acid.
What is the SMILES notation for 2-(4-butoxybut-2-enoylamino)prop-2-enoic acid?
The canonical SMILES for 2-(4-butoxybut-2-enoylamino)prop-2-enoic acid is C=C(NC(=O)C=CCOCCCC)C(=O)O.
What is the InChIKey of 2-(4-butoxybut-2-enoylamino)prop-2-enoic acid?
The InChIKey is XJMZOKNVULCPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-4-7-16-8-5-6-10(13)12-9(2)11(14)15/h5-6H,2-4,7-8H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-(4-butoxybut-2-enoylamino)prop-2-enoic acid?
2-(4-butoxybut-2-enoylamino)prop-2-enoic acid has a molecular weight of 227.26 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxybut-2-enoylamino)prop-2-enoic acid is sourced from PubChem (CID 139614471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).