3,8-dihydroxy-1-(pentylamino)octan-2-one

C13H27NO3 — CID 174714877

IUPAC3,8-dihydroxy-1-(pentylamino)octan-2-one
SMILESCCCCCNCC(=O)C(O)CCCCCO
InChIInChI=1S/C13H27NO3/c1-2-3-6-9-14-11-13(17)12(16)8-5-4-7-10-15/h12,14-16H,2-11H2,1H3
InChIKeyIYMOSZLEIZQGKC-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.25
Rot. Bonds12

About 3,8-dihydroxy-1-(pentylamino)octan-2-one

3,8-dihydroxy-1-(pentylamino)octan-2-one (PubChem CID 174714877) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 3,8-dihydroxy-1-(pentylamino)octan-2-one.

Molecular Properties

Compound Name3,8-dihydroxy-1-(pentylamino)octan-2-one
PubChem CID174714877
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name3,8-dihydroxy-1-(pentylamino)octan-2-one
SMILESCCCCCNCC(=O)C(O)CCCCCO
InChIInChI=1S/C13H27NO3/c1-2-3-6-9-14-11-13(17)12(16)8-5-4-7-10-15/h12,14-16H,2-11H2,1H3
InChIKeyIYMOSZLEIZQGKC-UHFFFAOYSA-N
XLogP1.25
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.25
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

1,5-dihydroxyhexacosan-4-one
CID 141328006
8-(undecylamino)octan-1-ol
CID 139305047
1-(4-hydroxybutylamino)icosan-1-ol
CID 57137086
1-(4-hydroxybutylamino)tetracosan-1-ol
CID 88518032
(3R)-1,3-dihydroxyoctan-2-one
CID 46187641
3,4-dihydroxy-1-(pentylamino)pentan-2-one
CID 174828129
4-(octylamino)butan-1-ol;hydrochloride
CID 71413305
4-(hexylamino)-2-methyl-3-oxobutanoic acid
CID 141363950
8-hydroxyoctyl 2-hydroxyoctadecanoate
CID 88959227
(9R)-9-hydroxyhexadecan-8-one
CID 97045448
15-hydroxyoctacosan-14-one
CID 11270216
(9S)-9-hydroxyhexadecan-8-one
CID 97045447

Frequently Asked Questions

What is the IUPAC name of 3,8-dihydroxy-1-(pentylamino)octan-2-one?
The IUPAC name of 3,8-dihydroxy-1-(pentylamino)octan-2-one (CID 174714877) is 3,8-dihydroxy-1-(pentylamino)octan-2-one.
What is the SMILES notation for 3,8-dihydroxy-1-(pentylamino)octan-2-one?
The canonical SMILES for 3,8-dihydroxy-1-(pentylamino)octan-2-one is CCCCCNCC(=O)C(O)CCCCCO.
What is the InChIKey of 3,8-dihydroxy-1-(pentylamino)octan-2-one?
The InChIKey is IYMOSZLEIZQGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-2-3-6-9-14-11-13(17)12(16)8-5-4-7-10-15/h12,14-16H,2-11H2,1H3.
What are the key properties of 3,8-dihydroxy-1-(pentylamino)octan-2-one?
3,8-dihydroxy-1-(pentylamino)octan-2-one has a molecular weight of 245.36 g/mol, XLogP of 1.25, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dihydroxy-1-(pentylamino)octan-2-one is sourced from PubChem (CID 174714877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).