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

C19H36O5 — CID 22506508

IUPAC9-(1,2-dihydroxyethyl)-9-hydroxyheptadecane-8,10-dione
SMILESCCCCCCCC(=O)C(O)(C(=O)CCCCCCC)C(O)CO
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
InChIKeyWDXLNFWKDPIHOW-UHFFFAOYSA-N
MW344.49 g/mol
LogP2.93
Rot. Bonds16

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

9-(1,2-dihydroxyethyl)-9-hydroxyheptadecane-8,10-dione (PubChem CID 22506508) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is 9-(1,2-dihydroxyethyl)-9-hydroxyheptadecane-8,10-dione.

Molecular Properties

Compound Name9-(1,2-dihydroxyethyl)-9-hydroxyheptadecane-8,10-dione
PubChem CID22506508
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Name9-(1,2-dihydroxyethyl)-9-hydroxyheptadecane-8,10-dione
SMILESCCCCCCCC(=O)C(O)(C(=O)CCCCCCC)C(O)CO
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
InChIKeyWDXLNFWKDPIHOW-UHFFFAOYSA-N
XLogP2.93
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of 9-(1,2-dihydroxyethyl)-9-hydroxyheptadecane-8,10-dione?
The IUPAC name of 9-(1,2-dihydroxyethyl)-9-hydroxyheptadecane-8,10-dione (CID 22506508) is 9-(1,2-dihydroxyethyl)-9-hydroxyheptadecane-8,10-dione.
What is the SMILES notation for 9-(1,2-dihydroxyethyl)-9-hydroxyheptadecane-8,10-dione?
The canonical SMILES for 9-(1,2-dihydroxyethyl)-9-hydroxyheptadecane-8,10-dione is CCCCCCCC(=O)C(O)(C(=O)CCCCCCC)C(O)CO.
What is the InChIKey of 9-(1,2-dihydroxyethyl)-9-hydroxyheptadecane-8,10-dione?
The InChIKey is WDXLNFWKDPIHOW-UHFFFAOYSA-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.
What are the key properties of 9-(1,2-dihydroxyethyl)-9-hydroxyheptadecane-8,10-dione?
9-(1,2-dihydroxyethyl)-9-hydroxyheptadecane-8,10-dione has a molecular weight of 344.49 g/mol, XLogP of 2.93, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,2-dihydroxyethyl)-9-hydroxyheptadecane-8,10-dione is sourced from PubChem (CID 22506508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).