(5R)-5-hydroxyhentriacontane-14,16-dione

C31H60O3 — CID 162890946

IUPAC(5R)-5-hydroxyhentriacontane-14,16-dione
SMILESCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCC[C@H](O)CCCC
InChIInChI=1S/C31H60O3/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-26-30(33)28-31(34)27-23-20-17-16-18-21-25-29(32)24-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m1/s1
InChIKeyBQZSEOUERJHFRS-GDLZYMKVSA-N
MW480.82 g/mol
LogP9.67
Rot. Bonds28

About (5R)-5-hydroxyhentriacontane-14,16-dione

(5R)-5-hydroxyhentriacontane-14,16-dione (PubChem CID 162890946) has the molecular formula C31H60O3 and a molecular weight of 480.82 g/mol. Its IUPAC name is (5R)-5-hydroxyhentriacontane-14,16-dione.

Molecular Properties

Compound Name(5R)-5-hydroxyhentriacontane-14,16-dione
PubChem CID162890946
Molecular FormulaC31H60O3
Molecular Weight480.82 g/mol
Exact Mass480.45
IUPAC Name(5R)-5-hydroxyhentriacontane-14,16-dione
SMILESCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCC[C@H](O)CCCC
InChIInChI=1S/C31H60O3/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-26-30(33)28-31(34)27-23-20-17-16-18-21-25-29(32)24-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m1/s1
InChIKeyBQZSEOUERJHFRS-GDLZYMKVSA-N
XLogP9.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.82
LogP ≤ 59.67
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

(22S)-22-hydroxytetratriacontan-13-one
CID 162898768
25-hydroxyhexatetracontan-21-one
CID 163029416
(10S)-10-hydroxyhentriacontan-4-one
CID 162996297
36,47-dihydroxyhenpentacontan-4-one
CID 15693545
heptacosane-10,12-dione
CID 14235516
6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone
CID 163056640
(3R)-3-hydroxytriacontan-11-one
CID 163074404
11-hydroxynonadecan-9-one
CID 100944351
6-hydroxypentacosan-8-one
CID 131751819
N-[(2R)-2-hydroxyhexyl]-3-oxododecanamide
CID 167271048
icosane-5,11-diol
CID 170722582
icosane-5,10-diol
CID 170722579

Frequently Asked Questions

What is the IUPAC name of (5R)-5-hydroxyhentriacontane-14,16-dione?
The IUPAC name of (5R)-5-hydroxyhentriacontane-14,16-dione (CID 162890946) is (5R)-5-hydroxyhentriacontane-14,16-dione.
What is the SMILES notation for (5R)-5-hydroxyhentriacontane-14,16-dione?
The canonical SMILES for (5R)-5-hydroxyhentriacontane-14,16-dione is CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCC[C@H](O)CCCC.
What is the InChIKey of (5R)-5-hydroxyhentriacontane-14,16-dione?
The InChIKey is BQZSEOUERJHFRS-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H60O3/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-26-30(33)28-31(34)27-23-20-17-16-18-21-25-29(32)24-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m1/s1.
What are the key properties of (5R)-5-hydroxyhentriacontane-14,16-dione?
(5R)-5-hydroxyhentriacontane-14,16-dione has a molecular weight of 480.82 g/mol, XLogP of 9.67, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-hydroxyhentriacontane-14,16-dione is sourced from PubChem (CID 162890946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).