1-butoxybutane;2-hydroxy-N-(3-oxohept-1-en-4-yl)acetamide

C17H33NO4 — CID 19082556

IUPAC1-butoxybutane;2-hydroxy-N-(3-oxohept-1-en-4-yl)acetamide
SMILESC=CC(=O)C(CCC)NC(=O)CO.CCCCOCCCC
InChIInChI=1S/C9H15NO3.C8H18O/c1-3-5-7(8(12)4-2)10-9(13)6-11;1-3-5-7-9-8-6-4-2/h4,7,11H,2-3,5-6H2,1H3,(H,10,13);3-8H2,1-2H3
InChIKeyCTBNZASRJXIIRB-UHFFFAOYSA-N
MW315.45 g/mol
LogP2.62
Rot. Bonds12

About 1-butoxybutane;2-hydroxy-N-(3-oxohept-1-en-4-yl)acetamide

1-butoxybutane;2-hydroxy-N-(3-oxohept-1-en-4-yl)acetamide (PubChem CID 19082556) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is 1-butoxybutane;2-hydroxy-N-(3-oxohept-1-en-4-yl)acetamide.

Molecular Properties

Compound Name1-butoxybutane;2-hydroxy-N-(3-oxohept-1-en-4-yl)acetamide
PubChem CID19082556
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Name1-butoxybutane;2-hydroxy-N-(3-oxohept-1-en-4-yl)acetamide
SMILESC=CC(=O)C(CCC)NC(=O)CO.CCCCOCCCC
InChIInChI=1S/C9H15NO3.C8H18O/c1-3-5-7(8(12)4-2)10-9(13)6-11;1-3-5-7-9-8-6-4-2/h4,7,11H,2-3,5-6H2,1H3,(H,10,13);3-8H2,1-2H3
InChIKeyCTBNZASRJXIIRB-UHFFFAOYSA-N
XLogP2.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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CID 19910245
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CID 174828919
3-(2-butoxyethoxy)-N-propan-2-ylpropanamide
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4-methylnon-1-en-3-one
CID 24974485
nonyl 2-(prop-2-enoxycarbonylamino)pentanoate
CID 91722486
2-(3-butoxypropylamino)-N-pentan-2-ylpropanamide
CID 115577400
1-butoxybutane;3-butoxypropan-1-ol
CID 174728954
1-butoxybutane;propan-2-one
CID 18424800
acetic acid;3-butoxypropan-1-ol
CID 71441465
2-[(2-butoxyacetyl)amino]-4-methoxybutanoic acid
CID 120702050
(2S)-2-(3-propoxypropanoylamino)hexanoic acid
CID 94548934

Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;2-hydroxy-N-(3-oxohept-1-en-4-yl)acetamide?
The IUPAC name of 1-butoxybutane;2-hydroxy-N-(3-oxohept-1-en-4-yl)acetamide (CID 19082556) is 1-butoxybutane;2-hydroxy-N-(3-oxohept-1-en-4-yl)acetamide.
What is the SMILES notation for 1-butoxybutane;2-hydroxy-N-(3-oxohept-1-en-4-yl)acetamide?
The canonical SMILES for 1-butoxybutane;2-hydroxy-N-(3-oxohept-1-en-4-yl)acetamide is C=CC(=O)C(CCC)NC(=O)CO.CCCCOCCCC.
What is the InChIKey of 1-butoxybutane;2-hydroxy-N-(3-oxohept-1-en-4-yl)acetamide?
The InChIKey is CTBNZASRJXIIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3.C8H18O/c1-3-5-7(8(12)4-2)10-9(13)6-11;1-3-5-7-9-8-6-4-2/h4,7,11H,2-3,5-6H2,1H3,(H,10,13);3-8H2,1-2H3.
What are the key properties of 1-butoxybutane;2-hydroxy-N-(3-oxohept-1-en-4-yl)acetamide?
1-butoxybutane;2-hydroxy-N-(3-oxohept-1-en-4-yl)acetamide has a molecular weight of 315.45 g/mol, XLogP of 2.62, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;2-hydroxy-N-(3-oxohept-1-en-4-yl)acetamide is sourced from PubChem (CID 19082556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).