1-hydroxy-10-(hydroxymethyl)nonadecan-2-one

C20H40O3 — CID 59638627

IUPAC1-hydroxy-10-(hydroxymethyl)nonadecan-2-one
SMILESCCCCCCCCCC(CO)CCCCCCCC(=O)CO
InChIInChI=1S/C20H40O3/c1-2-3-4-5-6-8-11-14-19(17-21)15-12-9-7-10-13-16-20(23)18-22/h19,21-22H,2-18H2,1H3
InChIKeyBWRXGBOIYUZHOB-UHFFFAOYSA-N
MW328.54 g/mol
LogP5.03
Rot. Bonds18

About 1-hydroxy-10-(hydroxymethyl)nonadecan-2-one

1-hydroxy-10-(hydroxymethyl)nonadecan-2-one (PubChem CID 59638627) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is 1-hydroxy-10-(hydroxymethyl)nonadecan-2-one.

Molecular Properties

Compound Name1-hydroxy-10-(hydroxymethyl)nonadecan-2-one
PubChem CID59638627
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name1-hydroxy-10-(hydroxymethyl)nonadecan-2-one
SMILESCCCCCCCCCC(CO)CCCCCCCC(=O)CO
InChIInChI=1S/C20H40O3/c1-2-3-4-5-6-8-11-14-19(17-21)15-12-9-7-10-13-16-20(23)18-22/h19,21-22H,2-18H2,1H3
InChIKeyBWRXGBOIYUZHOB-UHFFFAOYSA-N
XLogP5.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-heptylundecan-1-ol;hexadecanoic acid
CID 175092135
23-dodecylpentatriacontan-12-one
CID 140659228
2-tridecylheptadecan-1-ol
CID 22598247
(2S)-2-hexyldodecan-1-ol
CID 73416467
2-pentyldodecan-1-ol
CID 23125768
2-hexyloctan-1-ol;2-pentylheptan-1-ol
CID 175595463
2-pentyltridecan-1-ol
CID 19896300
2-nonylundecan-1-ol
CID 14397092
1,10,11-trihydroxynonadecan-2-one
CID 154932134
2-butyloctan-1-ol;2-undecylpentadecan-1-ol
CID 160770857
1-hydroxyheptadecane-2,9-dione
CID 153452315
ethanol;2-heptylnonan-1-ol
CID 122482877

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-10-(hydroxymethyl)nonadecan-2-one?
The IUPAC name of 1-hydroxy-10-(hydroxymethyl)nonadecan-2-one (CID 59638627) is 1-hydroxy-10-(hydroxymethyl)nonadecan-2-one.
What is the SMILES notation for 1-hydroxy-10-(hydroxymethyl)nonadecan-2-one?
The canonical SMILES for 1-hydroxy-10-(hydroxymethyl)nonadecan-2-one is CCCCCCCCCC(CO)CCCCCCCC(=O)CO.
What is the InChIKey of 1-hydroxy-10-(hydroxymethyl)nonadecan-2-one?
The InChIKey is BWRXGBOIYUZHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-2-3-4-5-6-8-11-14-19(17-21)15-12-9-7-10-13-16-20(23)18-22/h19,21-22H,2-18H2,1H3.
What are the key properties of 1-hydroxy-10-(hydroxymethyl)nonadecan-2-one?
1-hydroxy-10-(hydroxymethyl)nonadecan-2-one has a molecular weight of 328.54 g/mol, XLogP of 5.03, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-10-(hydroxymethyl)nonadecan-2-one is sourced from PubChem (CID 59638627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).