9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione

C19H36O5 — CID 22880298

IUPAC9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione
SMILESCCCCCCCC(=O)C([C@H](CO)O)(C(=O)CCCCCCC)O
InChIInChI=1S/C19H36O5/c1-3-5-7-9-11-13-16(21)19(24,18(23)15-20)17(22)14-12-10-8-6-4-2/h18,20,23-24H,3-15H2,1-2H3/t18-/m0/s1
InChIKeyWDXLNFWKDPIHOW-SFHVURJKSA-N
MW344.50 g/mol
LogP3.80
Rot. Bonds16

About 9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione

9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione (PubChem CID 22880298) has the molecular formula C19H36O5 and a molecular weight of 344.50 g/mol. Its IUPAC name is 9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione.

Molecular Properties

Compound Name9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione
PubChem CID22880298
Molecular FormulaC19H36O5
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione
SMILESCCCCCCCC(=O)C([C@H](CO)O)(C(=O)CCCCCCC)O
InChIInChI=1S/C19H36O5/c1-3-5-7-9-11-13-16(21)19(24,18(23)15-20)17(22)14-12-10-8-6-4-2/h18,20,23-24H,3-15H2,1-2H3/t18-/m0/s1
InChIKeyWDXLNFWKDPIHOW-SFHVURJKSA-N
XLogP3.80
TPSA94.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity328

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dihydroxy-4-methylhexadecanoic acid
CID 17862689
(3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one
CID 101956199
Trinonadecanoylglycerol
CID 152911
5-Butanoyl-5,6-dihydroxy-6-(hydroxymethyl)decane-4,7-dione
CID 19981195
1-Stearoylglycerol
CID 22035687
Bis-octanoyl (r)-1,3-butanediol
CID 176514648
15-(1,2-Dihydroxyethyl)-15-hydroxynonacosane-14,16-dione
CID 132257
1,2-Dihydroxy-2-(hydroxymethyl)octadecan-3-one
CID 17932329
Myristoyl glycerol
CID 18359629
Monododecanoylditetradecanoylglycerol
CID 18510098
alpha'-Dipalmitoylglycerol
CID 18665592
alpha'-Distearoylglycerol
CID 18665594

Frequently Asked Questions

What is the IUPAC name of 9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione?
The IUPAC name of 9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione (CID 22880298) is 9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione.
What is the SMILES notation for 9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione?
The canonical SMILES for 9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione is CCCCCCCC(=O)C([C@H](CO)O)(C(=O)CCCCCCC)O.
What is the InChIKey of 9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione?
The InChIKey is WDXLNFWKDPIHOW-SFHVURJKSA-N. The full InChI is InChI=1S/C19H36O5/c1-3-5-7-9-11-13-16(21)19(24,18(23)15-20)17(22)14-12-10-8-6-4-2/h18,20,23-24H,3-15H2,1-2H3/t18-/m0/s1.
What are the key properties of 9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione?
9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione has a molecular weight of 344.50 g/mol, XLogP of 3.80, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione is sourced from PubChem (CID 22880298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).