1,2,3-trihydroxyoctadecan-4-one

C18H36O4 — CID 19607578

IUPAC1,2,3-trihydroxyoctadecan-4-one
SMILESCCCCCCCCCCCCCCC(=O)C(O)C(O)CO
InChIInChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(20)18(22)17(21)15-19/h17-19,21-22H,2-15H2,1H3
InChIKeyZTZCCCBBWQCMOY-UHFFFAOYSA-N
MW316.48 g/mol
LogP3.36
Rot. Bonds16

About 1,2,3-trihydroxyoctadecan-4-one

1,2,3-trihydroxyoctadecan-4-one (PubChem CID 19607578) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is 1,2,3-trihydroxyoctadecan-4-one.

Molecular Properties

Compound Name1,2,3-trihydroxyoctadecan-4-one
PubChem CID19607578
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name1,2,3-trihydroxyoctadecan-4-one
SMILESCCCCCCCCCCCCCCC(=O)C(O)C(O)CO
InChIInChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(20)18(22)17(21)15-19/h17-19,21-22H,2-15H2,1H3
InChIKeyZTZCCCBBWQCMOY-UHFFFAOYSA-N
XLogP3.36
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.48
LogP ≤ 53.36
H-Bond Donors ≤ 53
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 1,2,3-trihydroxyoctadecan-4-one?
The IUPAC name of 1,2,3-trihydroxyoctadecan-4-one (CID 19607578) is 1,2,3-trihydroxyoctadecan-4-one.
What is the SMILES notation for 1,2,3-trihydroxyoctadecan-4-one?
The canonical SMILES for 1,2,3-trihydroxyoctadecan-4-one is CCCCCCCCCCCCCCC(=O)C(O)C(O)CO.
What is the InChIKey of 1,2,3-trihydroxyoctadecan-4-one?
The InChIKey is ZTZCCCBBWQCMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(20)18(22)17(21)15-19/h17-19,21-22H,2-15H2,1H3.
What are the key properties of 1,2,3-trihydroxyoctadecan-4-one?
1,2,3-trihydroxyoctadecan-4-one has a molecular weight of 316.48 g/mol, XLogP of 3.36, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trihydroxyoctadecan-4-one is sourced from PubChem (CID 19607578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).