(10S)-10-hydroxyhentriacontan-4-one

C31H62O2 — CID 162996297

IUPAC(10S)-10-hydroxyhentriacontan-4-one
SMILESCCCCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCC(=O)CCC
InChIInChI=1S/C31H62O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-31(33)29-25-22-24-27-30(32)26-4-2/h31,33H,3-29H2,1-2H3/t31-/m0/s1
InChIKeyYYMDYQRVMDHIKC-HKBQPEDESA-N
MW466.84 g/mol
LogP10.49
Rot. Bonds28

About (10S)-10-hydroxyhentriacontan-4-one

(10S)-10-hydroxyhentriacontan-4-one (PubChem CID 162996297) has the molecular formula C31H62O2 and a molecular weight of 466.84 g/mol. Its IUPAC name is (10S)-10-hydroxyhentriacontan-4-one.

Molecular Properties

Compound Name(10S)-10-hydroxyhentriacontan-4-one
PubChem CID162996297
Molecular FormulaC31H62O2
Molecular Weight466.84 g/mol
Exact Mass466.47
IUPAC Name(10S)-10-hydroxyhentriacontan-4-one
SMILESCCCCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCC(=O)CCC
InChIInChI=1S/C31H62O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-31(33)29-25-22-24-27-30(32)26-4-2/h31,33H,3-29H2,1-2H3/t31-/m0/s1
InChIKeyYYMDYQRVMDHIKC-HKBQPEDESA-N
XLogP10.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.84
LogP ≤ 510.49
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

36,47-dihydroxyhenpentacontan-4-one
CID 15693545
(22S)-22-hydroxytetratriacontan-13-one
CID 162898768
25-hydroxyhexatetracontan-21-one
CID 163029416
(3R)-3-hydroxytriacontan-11-one
CID 163074404
(5R)-5-hydroxyhentriacontane-14,16-dione
CID 162890946
25-hydroxy-33-methylpentatriacontan-6-one
CID 14825159
icosane-4,15-dione
CID 123287171
octadecan-4-one
CID 551672
1,8-dihydroxyhexacosan-4-one
CID 141328013
6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone
CID 163056640
11-hydroxynonadecan-9-one
CID 100944351
4-hydroxyheptadecan-7-one
CID 10934542

Frequently Asked Questions

What is the IUPAC name of (10S)-10-hydroxyhentriacontan-4-one?
The IUPAC name of (10S)-10-hydroxyhentriacontan-4-one (CID 162996297) is (10S)-10-hydroxyhentriacontan-4-one.
What is the SMILES notation for (10S)-10-hydroxyhentriacontan-4-one?
The canonical SMILES for (10S)-10-hydroxyhentriacontan-4-one is CCCCCCCCCCCCCCCCCCCCC[C@H](O)CCCCCC(=O)CCC.
What is the InChIKey of (10S)-10-hydroxyhentriacontan-4-one?
The InChIKey is YYMDYQRVMDHIKC-HKBQPEDESA-N. The full InChI is InChI=1S/C31H62O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-31(33)29-25-22-24-27-30(32)26-4-2/h31,33H,3-29H2,1-2H3/t31-/m0/s1.
What are the key properties of (10S)-10-hydroxyhentriacontan-4-one?
(10S)-10-hydroxyhentriacontan-4-one has a molecular weight of 466.84 g/mol, XLogP of 10.49, 28 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-hydroxyhentriacontan-4-one is sourced from PubChem (CID 162996297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).