3-(1-hydroxyheptyl)undecan-2-one

C18H36O2 — CID 101077785

IUPAC3-(1-hydroxyheptyl)undecan-2-one
SMILESCCCCCCCCC(C(C)=O)C(O)CCCCCC
InChIInChI=1S/C18H36O2/c1-4-6-8-10-11-12-14-17(16(3)19)18(20)15-13-9-7-5-2/h17-18,20H,4-15H2,1-3H3
InChIKeyVWKMGIHDYLSORK-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.27
Rot. Bonds14

About 3-(1-hydroxyheptyl)undecan-2-one

3-(1-hydroxyheptyl)undecan-2-one (PubChem CID 101077785) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 3-(1-hydroxyheptyl)undecan-2-one.

Molecular Properties

Compound Name3-(1-hydroxyheptyl)undecan-2-one
PubChem CID101077785
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name3-(1-hydroxyheptyl)undecan-2-one
SMILESCCCCCCCCC(C(C)=O)C(O)CCCCCC
InChIInChI=1S/C18H36O2/c1-4-6-8-10-11-12-14-17(16(3)19)18(20)15-13-9-7-5-2/h17-18,20H,4-15H2,1-3H3
InChIKeyVWKMGIHDYLSORK-UHFFFAOYSA-N
XLogP5.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.27
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

3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
(2R,3S)-2-hexyl-3-hydroxydecanoate
CID 129320425
ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999
4-hydroxy-3-methyldecan-2-one
CID 14120382
2-(1,4-dihydroxybutyl)octadecanoic acid
CID 175308967
nonacosane-14,15-diol
CID 91509633
3-methyltridecan-2-one
CID 58341645
3-methyloctadecan-2-one
CID 89177698
3-methylundecan-2-one
CID 12634600
3-hydroxydecan-2-one
CID 12524096
acetic acid;heptatriacontan-19-amine
CID 173373447

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyheptyl)undecan-2-one?
The IUPAC name of 3-(1-hydroxyheptyl)undecan-2-one (CID 101077785) is 3-(1-hydroxyheptyl)undecan-2-one.
What is the SMILES notation for 3-(1-hydroxyheptyl)undecan-2-one?
The canonical SMILES for 3-(1-hydroxyheptyl)undecan-2-one is CCCCCCCCC(C(C)=O)C(O)CCCCCC.
What is the InChIKey of 3-(1-hydroxyheptyl)undecan-2-one?
The InChIKey is VWKMGIHDYLSORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-4-6-8-10-11-12-14-17(16(3)19)18(20)15-13-9-7-5-2/h17-18,20H,4-15H2,1-3H3.
What are the key properties of 3-(1-hydroxyheptyl)undecan-2-one?
3-(1-hydroxyheptyl)undecan-2-one has a molecular weight of 284.48 g/mol, XLogP of 5.27, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyheptyl)undecan-2-one is sourced from PubChem (CID 101077785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).