3-hexyl-4-hydroxy-6-undecyloxan-2-one

C22H42O3 — CID 10665857

IUPAC3-hexyl-4-hydroxy-6-undecyloxan-2-one
SMILESCCCCCCCCCCCC1CC(O)C(CCCCCC)C(=O)O1
InChIInChI=1S/C22H42O3/c1-3-5-7-9-10-11-12-13-14-16-19-18-21(23)20(22(24)25-19)17-15-8-6-4-2/h19-21,23H,3-18H2,1-2H3
InChIKeyLRXRIVSWHMVULO-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.17
Rot. Bonds15

About 3-hexyl-4-hydroxy-6-undecyloxan-2-one

3-hexyl-4-hydroxy-6-undecyloxan-2-one (PubChem CID 10665857) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is 3-hexyl-4-hydroxy-6-undecyloxan-2-one.

Molecular Properties

Compound Name3-hexyl-4-hydroxy-6-undecyloxan-2-one
PubChem CID10665857
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name3-hexyl-4-hydroxy-6-undecyloxan-2-one
SMILESCCCCCCCCCCCC1CC(O)C(CCCCCC)C(=O)O1
InChIInChI=1S/C22H42O3/c1-3-5-7-9-10-11-12-13-14-16-19-18-21(23)20(22(24)25-19)17-15-8-6-4-2/h19-21,23H,3-18H2,1-2H3
InChIKeyLRXRIVSWHMVULO-UHFFFAOYSA-N
XLogP6.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-3,4-dihydroxy-6-nonyloxan-2-one
CID 162965017
5-hexyl-3-hydroxyoxolan-2-one
CID 14303265
disodium;(2S,3S,5R)-2-hexyl-3,5-dihydroxyhexadecanoate;(3S,4S,6R)-3-hexyl-4-hydroxy-6-undecyloxan-2-one;hydroxide
CID 157364749
[(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate
CID 11090576
3-chloro-5-octyloxolan-2-one
CID 3017732
(3S,5S)-5-decyl-3-(2-hydroxyethyl)oxolan-2-one
CID 162927277
2-oxo-5-pentyloxolane-3-carboxylic acid
CID 131751115
(2R,4S,5S,8S)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 177478080
(3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one
CID 11077856
(3S,5S)-3-phenyl-5-tridecyloxolan-2-one
CID 10860874
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
4-dodecyloxetan-2-one
CID 90110174

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4-hydroxy-6-undecyloxan-2-one?
The IUPAC name of 3-hexyl-4-hydroxy-6-undecyloxan-2-one (CID 10665857) is 3-hexyl-4-hydroxy-6-undecyloxan-2-one.
What is the SMILES notation for 3-hexyl-4-hydroxy-6-undecyloxan-2-one?
The canonical SMILES for 3-hexyl-4-hydroxy-6-undecyloxan-2-one is CCCCCCCCCCCC1CC(O)C(CCCCCC)C(=O)O1.
What is the InChIKey of 3-hexyl-4-hydroxy-6-undecyloxan-2-one?
The InChIKey is LRXRIVSWHMVULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3/c1-3-5-7-9-10-11-12-13-14-16-19-18-21(23)20(22(24)25-19)17-15-8-6-4-2/h19-21,23H,3-18H2,1-2H3.
What are the key properties of 3-hexyl-4-hydroxy-6-undecyloxan-2-one?
3-hexyl-4-hydroxy-6-undecyloxan-2-one has a molecular weight of 354.58 g/mol, XLogP of 6.17, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-hydroxy-6-undecyloxan-2-one is sourced from PubChem (CID 10665857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).