1-morpholin-4-yl-2-octan-2-ylidenebutane-1,3-dione

C16H27NO3 — CID 71417393

IUPAC1-morpholin-4-yl-2-octan-2-ylidenebutane-1,3-dione
SMILESCCCCCCC(C)=C(C(C)=O)C(=O)N1CCOCC1
InChIInChI=1S/C16H27NO3/c1-4-5-6-7-8-13(2)15(14(3)18)16(19)17-9-11-20-12-10-17/h4-12H2,1-3H3
InChIKeyKILWOAANTOODDS-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.72
Rot. Bonds7

About 1-morpholin-4-yl-2-octan-2-ylidenebutane-1,3-dione

1-morpholin-4-yl-2-octan-2-ylidenebutane-1,3-dione (PubChem CID 71417393) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-octan-2-ylidenebutane-1,3-dione.

Molecular Properties

Compound Name1-morpholin-4-yl-2-octan-2-ylidenebutane-1,3-dione
PubChem CID71417393
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name1-morpholin-4-yl-2-octan-2-ylidenebutane-1,3-dione
SMILESCCCCCCC(C)=C(C(C)=O)C(=O)N1CCOCC1
InChIInChI=1S/C16H27NO3/c1-4-5-6-7-8-13(2)15(14(3)18)16(19)17-9-11-20-12-10-17/h4-12H2,1-3H3
InChIKeyKILWOAANTOODDS-UHFFFAOYSA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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ethane;1-morpholin-4-ylhexan-1-one
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2-morpholin-4-ylundec-2-en-6-one
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4-[(Z)-3-bromo-1,1,1-trifluoronon-2-en-2-yl]morpholine
CID 15893136
morpholin-4-ylmethyl hexadecanoate
CID 86303252
2-chloro-1-morpholin-4-ylnonan-1-one
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CID 79065458

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-octan-2-ylidenebutane-1,3-dione?
The IUPAC name of 1-morpholin-4-yl-2-octan-2-ylidenebutane-1,3-dione (CID 71417393) is 1-morpholin-4-yl-2-octan-2-ylidenebutane-1,3-dione.
What is the SMILES notation for 1-morpholin-4-yl-2-octan-2-ylidenebutane-1,3-dione?
The canonical SMILES for 1-morpholin-4-yl-2-octan-2-ylidenebutane-1,3-dione is CCCCCCC(C)=C(C(C)=O)C(=O)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-2-octan-2-ylidenebutane-1,3-dione?
The InChIKey is KILWOAANTOODDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-4-5-6-7-8-13(2)15(14(3)18)16(19)17-9-11-20-12-10-17/h4-12H2,1-3H3.
What are the key properties of 1-morpholin-4-yl-2-octan-2-ylidenebutane-1,3-dione?
1-morpholin-4-yl-2-octan-2-ylidenebutane-1,3-dione has a molecular weight of 281.40 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-octan-2-ylidenebutane-1,3-dione is sourced from PubChem (CID 71417393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).