3-butan-2-yl-6-decyl-4-(2-hydroxytridecyl)morpholin-2-one

C31H61NO3 — CID 71555105

IUPAC3-butan-2-yl-6-decyl-4-(2-hydroxytridecyl)morpholin-2-one
SMILESCCCCCCCCCCCC(O)CN1CC(CCCCCCCCCC)OC(=O)C1C(C)CC
InChIInChI=1S/C31H61NO3/c1-5-8-10-12-14-16-17-19-21-23-28(33)25-32-26-29(35-31(34)30(32)27(4)7-3)24-22-20-18-15-13-11-9-6-2/h27-30,33H,5-26H2,1-4H3
InChIKeyGKFSEIPVGWWYKA-UHFFFAOYSA-N
MW495.83 g/mol
LogP8.44
Rot. Bonds23

About 3-butan-2-yl-6-decyl-4-(2-hydroxytridecyl)morpholin-2-one

3-butan-2-yl-6-decyl-4-(2-hydroxytridecyl)morpholin-2-one (PubChem CID 71555105) has the molecular formula C31H61NO3 and a molecular weight of 495.83 g/mol. Its IUPAC name is 3-butan-2-yl-6-decyl-4-(2-hydroxytridecyl)morpholin-2-one.

Molecular Properties

Compound Name3-butan-2-yl-6-decyl-4-(2-hydroxytridecyl)morpholin-2-one
PubChem CID71555105
Molecular FormulaC31H61NO3
Molecular Weight495.83 g/mol
Exact Mass495.47
IUPAC Name3-butan-2-yl-6-decyl-4-(2-hydroxytridecyl)morpholin-2-one
SMILESCCCCCCCCCCCC(O)CN1CC(CCCCCCCCCC)OC(=O)C1C(C)CC
InChIInChI=1S/C31H61NO3/c1-5-8-10-12-14-16-17-19-21-23-28(33)25-32-26-29(35-31(34)30(32)27(4)7-3)24-22-20-18-15-13-11-9-6-2/h27-30,33H,5-26H2,1-4H3
InChIKeyGKFSEIPVGWWYKA-UHFFFAOYSA-N
XLogP8.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.83
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-decyl-4-(2-hydroxytridecyl)morpholin-2-one?
The IUPAC name of 3-butan-2-yl-6-decyl-4-(2-hydroxytridecyl)morpholin-2-one (CID 71555105) is 3-butan-2-yl-6-decyl-4-(2-hydroxytridecyl)morpholin-2-one.
What is the SMILES notation for 3-butan-2-yl-6-decyl-4-(2-hydroxytridecyl)morpholin-2-one?
The canonical SMILES for 3-butan-2-yl-6-decyl-4-(2-hydroxytridecyl)morpholin-2-one is CCCCCCCCCCCC(O)CN1CC(CCCCCCCCCC)OC(=O)C1C(C)CC.
What is the InChIKey of 3-butan-2-yl-6-decyl-4-(2-hydroxytridecyl)morpholin-2-one?
The InChIKey is GKFSEIPVGWWYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61NO3/c1-5-8-10-12-14-16-17-19-21-23-28(33)25-32-26-29(35-31(34)30(32)27(4)7-3)24-22-20-18-15-13-11-9-6-2/h27-30,33H,5-26H2,1-4H3.
What are the key properties of 3-butan-2-yl-6-decyl-4-(2-hydroxytridecyl)morpholin-2-one?
3-butan-2-yl-6-decyl-4-(2-hydroxytridecyl)morpholin-2-one has a molecular weight of 495.83 g/mol, XLogP of 8.44, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-decyl-4-(2-hydroxytridecyl)morpholin-2-one is sourced from PubChem (CID 71555105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).