3,4,5-trihydroxy-4-pentyldecan-2-one

C15H30O4 — CID 87746173

IUPAC3,4,5-trihydroxy-4-pentyldecan-2-one
SMILESCCCCCC(O)C(O)(CCCCC)C(O)C(C)=O
InChIInChI=1S/C15H30O4/c1-4-6-8-10-13(17)15(19,11-9-7-5-2)14(18)12(3)16/h13-14,17-19H,4-11H2,1-3H3
InChIKeyNWUMFQUQSLVTIW-UHFFFAOYSA-N
MW274.40 g/mol
LogP2.19
Rot. Bonds11

About 3,4,5-trihydroxy-4-pentyldecan-2-one

3,4,5-trihydroxy-4-pentyldecan-2-one (PubChem CID 87746173) has the molecular formula C15H30O4 and a molecular weight of 274.40 g/mol. Its IUPAC name is 3,4,5-trihydroxy-4-pentyldecan-2-one.

Molecular Properties

Compound Name3,4,5-trihydroxy-4-pentyldecan-2-one
PubChem CID87746173
Molecular FormulaC15H30O4
Molecular Weight274.40 g/mol
Exact Mass274.21
IUPAC Name3,4,5-trihydroxy-4-pentyldecan-2-one
SMILESCCCCCC(O)C(O)(CCCCC)C(O)C(C)=O
InChIInChI=1S/C15H30O4/c1-4-6-8-10-13(17)15(19,11-9-7-5-2)14(18)12(3)16/h13-14,17-19H,4-11H2,1-3H3
InChIKeyNWUMFQUQSLVTIW-UHFFFAOYSA-N
XLogP2.19
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-heptyltetradecane-6,7,8-triol
CID 57173572
10-heptylicosane-9,10,11-triol
CID 91021869
(20R,21S,22S,23R)-20,23-dipentyldotetracontane-19,20,21,22,23,24-hexol
CID 54205594
5-pentylundec-1-ene-4,5,6-triol
CID 87840656
8-pentylhexadecane-8,9-diol
CID 141007443
3,3-difluoro-4-hydroxynonan-2-one
CID 100955268
2-octadecylhenicosane-1,2,3-triol
CID 19002635
2-methyldodecane-2,3-diol
CID 90439854
2-methylheptadecane-2,3-diol
CID 90439823
3-hydroxydecan-2-one
CID 12524096
15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol
CID 158728411
3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one
CID 54421569

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-4-pentyldecan-2-one?
The IUPAC name of 3,4,5-trihydroxy-4-pentyldecan-2-one (CID 87746173) is 3,4,5-trihydroxy-4-pentyldecan-2-one.
What is the SMILES notation for 3,4,5-trihydroxy-4-pentyldecan-2-one?
The canonical SMILES for 3,4,5-trihydroxy-4-pentyldecan-2-one is CCCCCC(O)C(O)(CCCCC)C(O)C(C)=O.
What is the InChIKey of 3,4,5-trihydroxy-4-pentyldecan-2-one?
The InChIKey is NWUMFQUQSLVTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O4/c1-4-6-8-10-13(17)15(19,11-9-7-5-2)14(18)12(3)16/h13-14,17-19H,4-11H2,1-3H3.
What are the key properties of 3,4,5-trihydroxy-4-pentyldecan-2-one?
3,4,5-trihydroxy-4-pentyldecan-2-one has a molecular weight of 274.40 g/mol, XLogP of 2.19, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-4-pentyldecan-2-one is sourced from PubChem (CID 87746173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).