25-hydroxy-33-methylpentatriacontan-6-one

C36H72O2 — CID 14825159

IUPAC25-hydroxy-33-methylpentatriacontan-6-one
SMILESCCCCCC(=O)CCCCCCCCCCCCCCCCCCC(O)CCCCCCCC(C)CC
InChIInChI=1S/C36H72O2/c1-4-6-24-30-35(37)31-26-21-17-15-13-11-9-7-8-10-12-14-16-18-22-27-32-36(38)33-28-23-19-20-25-29-34(3)5-2/h34,36,38H,4-33H2,1-3H3
InChIKeyVFHQZROWJLVUBX-UHFFFAOYSA-N
MW536.97 g/mol
LogP12.30
Rot. Bonds32

About 25-hydroxy-33-methylpentatriacontan-6-one

25-hydroxy-33-methylpentatriacontan-6-one (PubChem CID 14825159) has the molecular formula C36H72O2 and a molecular weight of 536.97 g/mol. Its IUPAC name is 25-hydroxy-33-methylpentatriacontan-6-one.

Molecular Properties

Compound Name25-hydroxy-33-methylpentatriacontan-6-one
PubChem CID14825159
Molecular FormulaC36H72O2
Molecular Weight536.97 g/mol
Exact Mass536.55
IUPAC Name25-hydroxy-33-methylpentatriacontan-6-one
SMILESCCCCCC(=O)CCCCCCCCCCCCCCCCCCC(O)CCCCCCCC(C)CC
InChIInChI=1S/C36H72O2/c1-4-6-24-30-35(37)31-26-21-17-15-13-11-9-7-8-10-12-14-16-18-22-27-32-36(38)33-28-23-19-20-25-29-34(3)5-2/h34,36,38H,4-33H2,1-3H3
InChIKeyVFHQZROWJLVUBX-UHFFFAOYSA-N
XLogP12.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.97
LogP ≤ 512.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(22S)-22-hydroxytetratriacontan-13-one
CID 162898768
25-hydroxyhexatetracontan-21-one
CID 163029416
(10S)-10-hydroxyhentriacontan-4-one
CID 162996297
(3R)-3-hydroxytriacontan-11-one
CID 163074404
36,47-dihydroxyhenpentacontan-4-one
CID 15693545
(8R,34R)-34-hydroxy-8-methylheptatriacontan-5-one
CID 163085638
8-hydroxypentadecanoic acid;11-methylhenicosane
CID 175544525
(5R)-5-hydroxyhentriacontane-14,16-dione
CID 162890946
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] 14-methylhexadecanoate
CID 131800082
[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] nonadecanoate
CID 131800330
[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate
CID 131800137
[(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate
CID 131799700

Frequently Asked Questions

What is the IUPAC name of 25-hydroxy-33-methylpentatriacontan-6-one?
The IUPAC name of 25-hydroxy-33-methylpentatriacontan-6-one (CID 14825159) is 25-hydroxy-33-methylpentatriacontan-6-one.
What is the SMILES notation for 25-hydroxy-33-methylpentatriacontan-6-one?
The canonical SMILES for 25-hydroxy-33-methylpentatriacontan-6-one is CCCCCC(=O)CCCCCCCCCCCCCCCCCCC(O)CCCCCCCC(C)CC.
What is the InChIKey of 25-hydroxy-33-methylpentatriacontan-6-one?
The InChIKey is VFHQZROWJLVUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72O2/c1-4-6-24-30-35(37)31-26-21-17-15-13-11-9-7-8-10-12-14-16-18-22-27-32-36(38)33-28-23-19-20-25-29-34(3)5-2/h34,36,38H,4-33H2,1-3H3.
What are the key properties of 25-hydroxy-33-methylpentatriacontan-6-one?
25-hydroxy-33-methylpentatriacontan-6-one has a molecular weight of 536.97 g/mol, XLogP of 12.30, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 25-hydroxy-33-methylpentatriacontan-6-one is sourced from PubChem (CID 14825159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).