36,47-dihydroxyhenpentacontan-4-one

C51H102O3 — CID 15693545

IUPAC36,47-dihydroxyhenpentacontan-4-one
SMILESCCCCC(O)CCCCCCCCCCC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCC
InChIInChI=1S/C51H102O3/c1-3-5-44-50(53)46-40-36-33-29-30-34-38-42-48-51(54)47-41-37-32-28-26-24-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23-25-27-31-35-39-45-49(52)43-4-2/h50-51,53-54H,3-48H2,1-2H3
InChIKeyFWTPIZFDAQUWGA-UHFFFAOYSA-N
MW763.37 g/mol
LogP17.26
Rot. Bonds48

About 36,47-dihydroxyhenpentacontan-4-one

36,47-dihydroxyhenpentacontan-4-one (PubChem CID 15693545) has the molecular formula C51H102O3 and a molecular weight of 763.37 g/mol. Its IUPAC name is 36,47-dihydroxyhenpentacontan-4-one.

Molecular Properties

Compound Name36,47-dihydroxyhenpentacontan-4-one
PubChem CID15693545
Molecular FormulaC51H102O3
Molecular Weight763.37 g/mol
Exact Mass762.78
IUPAC Name36,47-dihydroxyhenpentacontan-4-one
SMILESCCCCC(O)CCCCCCCCCCC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCC
InChIInChI=1S/C51H102O3/c1-3-5-44-50(53)46-40-36-33-29-30-34-38-42-48-51(54)47-41-37-32-28-26-24-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23-25-27-31-35-39-45-49(52)43-4-2/h50-51,53-54H,3-48H2,1-2H3
InChIKeyFWTPIZFDAQUWGA-UHFFFAOYSA-N
XLogP17.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds48
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.37
LogP ≤ 517.26
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

(10S)-10-hydroxyhentriacontan-4-one
CID 162996297
(22S)-22-hydroxytetratriacontan-13-one
CID 162898768
25-hydroxyhexatetracontan-21-one
CID 163029416
(5R)-5-hydroxyhentriacontane-14,16-dione
CID 162890946
(3R)-3-hydroxytriacontan-11-one
CID 163074404
25-hydroxy-33-methylpentatriacontan-6-one
CID 14825159
21-hydroxypentacosanoic acid
CID 169277058
13-hydroxyheptadecan-2-one
CID 164804784
1,8-dihydroxyhexacosan-4-one
CID 141328013
icosane-4,15-dione
CID 123287171
octadecan-4-one
CID 551672
tridecane-4,10-dione
CID 158766358

Frequently Asked Questions

What is the IUPAC name of 36,47-dihydroxyhenpentacontan-4-one?
The IUPAC name of 36,47-dihydroxyhenpentacontan-4-one (CID 15693545) is 36,47-dihydroxyhenpentacontan-4-one.
What is the SMILES notation for 36,47-dihydroxyhenpentacontan-4-one?
The canonical SMILES for 36,47-dihydroxyhenpentacontan-4-one is CCCCC(O)CCCCCCCCCCC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCC.
What is the InChIKey of 36,47-dihydroxyhenpentacontan-4-one?
The InChIKey is FWTPIZFDAQUWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H102O3/c1-3-5-44-50(53)46-40-36-33-29-30-34-38-42-48-51(54)47-41-37-32-28-26-24-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23-25-27-31-35-39-45-49(52)43-4-2/h50-51,53-54H,3-48H2,1-2H3.
What are the key properties of 36,47-dihydroxyhenpentacontan-4-one?
36,47-dihydroxyhenpentacontan-4-one has a molecular weight of 763.37 g/mol, XLogP of 17.26, 48 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 36,47-dihydroxyhenpentacontan-4-one is sourced from PubChem (CID 15693545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).