3-ethyl-3-hydroxy-4-methylideneundecan-5-one

C14H26O2 — CID 71324867

IUPAC3-ethyl-3-hydroxy-4-methylideneundecan-5-one
SMILESC=C(C(=O)CCCCCC)C(O)(CC)CC
InChIInChI=1S/C14H26O2/c1-5-8-9-10-11-13(15)12(4)14(16,6-2)7-3/h16H,4-11H2,1-3H3
InChIKeyQGYBCERWBGBURR-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.63
Rot. Bonds9

About 3-ethyl-3-hydroxy-4-methylideneundecan-5-one

3-ethyl-3-hydroxy-4-methylideneundecan-5-one (PubChem CID 71324867) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-ethyl-3-hydroxy-4-methylideneundecan-5-one.

Molecular Properties

Compound Name3-ethyl-3-hydroxy-4-methylideneundecan-5-one
PubChem CID71324867
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name3-ethyl-3-hydroxy-4-methylideneundecan-5-one
SMILESC=C(C(=O)CCCCCC)C(O)(CC)CC
InChIInChI=1S/C14H26O2/c1-5-8-9-10-11-13(15)12(4)14(16,6-2)7-3/h16H,4-11H2,1-3H3
InChIKeyQGYBCERWBGBURR-UHFFFAOYSA-N
XLogP3.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-3-hydroxydecan-4-one
CID 103446891
nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
11-methylidenetricosan-12-one
CID 146586592
2-methyltridec-1-en-3-one
CID 91110358
2-methylhentriacont-1-en-3-one
CID 153436335
2-methylnonadec-1-en-3-one
CID 150628128
ethane;2-methyldodec-1-en-3-one
CID 143443601
2-fluorohexadec-1-en-3-one
CID 132521412
19-methylideneheptatriacontane-18,20-dione;titanium;tetrahydrate
CID 87789513
2-methyloct-1-en-3-one
CID 12585814
2-ethyl-2-hydroxyoctadecanoic acid
CID 23182335

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-hydroxy-4-methylideneundecan-5-one?
The IUPAC name of 3-ethyl-3-hydroxy-4-methylideneundecan-5-one (CID 71324867) is 3-ethyl-3-hydroxy-4-methylideneundecan-5-one.
What is the SMILES notation for 3-ethyl-3-hydroxy-4-methylideneundecan-5-one?
The canonical SMILES for 3-ethyl-3-hydroxy-4-methylideneundecan-5-one is C=C(C(=O)CCCCCC)C(O)(CC)CC.
What is the InChIKey of 3-ethyl-3-hydroxy-4-methylideneundecan-5-one?
The InChIKey is QGYBCERWBGBURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-8-9-10-11-13(15)12(4)14(16,6-2)7-3/h16H,4-11H2,1-3H3.
What are the key properties of 3-ethyl-3-hydroxy-4-methylideneundecan-5-one?
3-ethyl-3-hydroxy-4-methylideneundecan-5-one has a molecular weight of 226.36 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-hydroxy-4-methylideneundecan-5-one is sourced from PubChem (CID 71324867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).