(E)-5-ethyl-5-hydroxy-6-methylhept-3-en-2-one

C10H18O2 — CID 14565818

IUPAC(E)-5-ethyl-5-hydroxy-6-methylhept-3-en-2-one
SMILESCCC(O)(/C=C/C(C)=O)C(C)C
InChIInChI=1S/C10H18O2/c1-5-10(12,8(2)3)7-6-9(4)11/h6-8,12H,5H2,1-4H3/b7-6+
InChIKeyNJGRAROLUOYDRP-VOTSOKGWSA-N
MW170.25 g/mol
LogP1.93
Rot. Bonds4

About (E)-5-ethyl-5-hydroxy-6-methylhept-3-en-2-one

(E)-5-ethyl-5-hydroxy-6-methylhept-3-en-2-one (PubChem CID 14565818) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (E)-5-ethyl-5-hydroxy-6-methylhept-3-en-2-one.

Molecular Properties

Compound Name(E)-5-ethyl-5-hydroxy-6-methylhept-3-en-2-one
PubChem CID14565818
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(E)-5-ethyl-5-hydroxy-6-methylhept-3-en-2-one
SMILESCCC(O)(/C=C/C(C)=O)C(C)C
InChIInChI=1S/C10H18O2/c1-5-10(12,8(2)3)7-6-9(4)11/h6-8,12H,5H2,1-4H3/b7-6+
InChIKeyNJGRAROLUOYDRP-VOTSOKGWSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-ethyl-5-hydroxy-6-methylhept-3-en-2-one?
The IUPAC name of (E)-5-ethyl-5-hydroxy-6-methylhept-3-en-2-one (CID 14565818) is (E)-5-ethyl-5-hydroxy-6-methylhept-3-en-2-one.
What is the SMILES notation for (E)-5-ethyl-5-hydroxy-6-methylhept-3-en-2-one?
The canonical SMILES for (E)-5-ethyl-5-hydroxy-6-methylhept-3-en-2-one is CCC(O)(/C=C/C(C)=O)C(C)C.
What is the InChIKey of (E)-5-ethyl-5-hydroxy-6-methylhept-3-en-2-one?
The InChIKey is NJGRAROLUOYDRP-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-10(12,8(2)3)7-6-9(4)11/h6-8,12H,5H2,1-4H3/b7-6+.
What are the key properties of (E)-5-ethyl-5-hydroxy-6-methylhept-3-en-2-one?
(E)-5-ethyl-5-hydroxy-6-methylhept-3-en-2-one has a molecular weight of 170.25 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-ethyl-5-hydroxy-6-methylhept-3-en-2-one is sourced from PubChem (CID 14565818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).