19-(1-hydroxypropyl)heptatriacontane-18,20-dione

C40H78O3 — CID 173146243

IUPAC19-(1-hydroxypropyl)heptatriacontane-18,20-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCCCC)C(O)CC
InChIInChI=1S/C40H78O3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(42)40(37(41)6-3)39(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h37,40-41H,4-36H2,1-3H3
InChIKeyRIVFAFODLUVPME-UHFFFAOYSA-N
MW607.06 g/mol
LogP13.03
Rot. Bonds36

About 19-(1-hydroxypropyl)heptatriacontane-18,20-dione

19-(1-hydroxypropyl)heptatriacontane-18,20-dione (PubChem CID 173146243) has the molecular formula C40H78O3 and a molecular weight of 607.06 g/mol. Its IUPAC name is 19-(1-hydroxypropyl)heptatriacontane-18,20-dione.

Molecular Properties

Compound Name19-(1-hydroxypropyl)heptatriacontane-18,20-dione
PubChem CID173146243
Molecular FormulaC40H78O3
Molecular Weight607.06 g/mol
Exact Mass606.60
IUPAC Name19-(1-hydroxypropyl)heptatriacontane-18,20-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCCCC)C(O)CC
InChIInChI=1S/C40H78O3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(42)40(37(41)6-3)39(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h37,40-41H,4-36H2,1-3H3
InChIKeyRIVFAFODLUVPME-UHFFFAOYSA-N
XLogP13.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.06
LogP ≤ 513.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-hydroxyicosan-3-one
CID 57023276
(3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium
CID 22601733
(2R,3R)-1,2,3-trihydroxynonadecan-4-one
CID 129379361
(3S)-1,2,3-trihydroxynonadecan-4-one
CID 87183242
(2R,3S)-1,2,3-trihydroxynonadecan-4-one
CID 129379360
25-methylnonatetracontane-24,26-dione
CID 173069947
2-methylhexadecan-3-one
CID 58030381
(9S)-9-hydroxyhexadecan-8-one
CID 97045447
3-hydroxy-2,2-dimethylundecan-4-one
CID 103456168
15-hydroxyoctacosan-14-one
CID 11270216
(9R)-9-hydroxyhexadecan-8-one
CID 97045448
2-ethyl-3-oxoicosanoic acid
CID 57213641

Frequently Asked Questions

What is the IUPAC name of 19-(1-hydroxypropyl)heptatriacontane-18,20-dione?
The IUPAC name of 19-(1-hydroxypropyl)heptatriacontane-18,20-dione (CID 173146243) is 19-(1-hydroxypropyl)heptatriacontane-18,20-dione.
What is the SMILES notation for 19-(1-hydroxypropyl)heptatriacontane-18,20-dione?
The canonical SMILES for 19-(1-hydroxypropyl)heptatriacontane-18,20-dione is CCCCCCCCCCCCCCCCCC(=O)C(C(=O)CCCCCCCCCCCCCCCCC)C(O)CC.
What is the InChIKey of 19-(1-hydroxypropyl)heptatriacontane-18,20-dione?
The InChIKey is RIVFAFODLUVPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(42)40(37(41)6-3)39(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h37,40-41H,4-36H2,1-3H3.
What are the key properties of 19-(1-hydroxypropyl)heptatriacontane-18,20-dione?
19-(1-hydroxypropyl)heptatriacontane-18,20-dione has a molecular weight of 607.06 g/mol, XLogP of 13.03, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(1-hydroxypropyl)heptatriacontane-18,20-dione is sourced from PubChem (CID 173146243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).