(3R)-3-ethylhex-5-en-2-one

C8H14O — CID 93426922

IUPAC(3R)-3-ethylhex-5-en-2-one
SMILESC=CC[C@@H](CC)C(C)=O
InChIInChI=1S/C8H14O/c1-4-6-8(5-2)7(3)9/h4,8H,1,5-6H2,2-3H3/t8-/m1/s1
InChIKeyGPIYAZNJLJENAN-MRVPVSSYSA-N
MW126.20 g/mol
LogP2.18
Rot. Bonds4

About (3R)-3-ethylhex-5-en-2-one

(3R)-3-ethylhex-5-en-2-one (PubChem CID 93426922) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is (3R)-3-ethylhex-5-en-2-one.

Molecular Properties

Compound Name(3R)-3-ethylhex-5-en-2-one
PubChem CID93426922
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name(3R)-3-ethylhex-5-en-2-one
SMILESC=CC[C@@H](CC)C(C)=O
InChIInChI=1S/C8H14O/c1-4-6-8(5-2)7(3)9/h4,8H,1,5-6H2,2-3H3/t8-/m1/s1
InChIKeyGPIYAZNJLJENAN-MRVPVSSYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethylhex-5-en-2-one?
The IUPAC name of (3R)-3-ethylhex-5-en-2-one (CID 93426922) is (3R)-3-ethylhex-5-en-2-one.
What is the SMILES notation for (3R)-3-ethylhex-5-en-2-one?
The canonical SMILES for (3R)-3-ethylhex-5-en-2-one is C=CC[C@@H](CC)C(C)=O.
What is the InChIKey of (3R)-3-ethylhex-5-en-2-one?
The InChIKey is GPIYAZNJLJENAN-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H14O/c1-4-6-8(5-2)7(3)9/h4,8H,1,5-6H2,2-3H3/t8-/m1/s1.
What are the key properties of (3R)-3-ethylhex-5-en-2-one?
(3R)-3-ethylhex-5-en-2-one has a molecular weight of 126.20 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethylhex-5-en-2-one is sourced from PubChem (CID 93426922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).