(4R)-4,5-dimethylhex-5-en-2-one

C8H14O — CID 11953531

IUPAC(4R)-4,5-dimethylhex-5-en-2-one
SMILESC=C(C)[C@H](C)CC(C)=O
InChIInChI=1S/C8H14O/c1-6(2)7(3)5-8(4)9/h7H,1,5H2,2-4H3/t7-/m1/s1
InChIKeyBDMMRMHHMFKXRU-SSDOTTSWSA-N
MW126.20 g/mol
LogP2.18
Rot. Bonds3

About (4R)-4,5-dimethylhex-5-en-2-one

(4R)-4,5-dimethylhex-5-en-2-one (PubChem CID 11953531) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is (4R)-4,5-dimethylhex-5-en-2-one.

Molecular Properties

Compound Name(4R)-4,5-dimethylhex-5-en-2-one
PubChem CID11953531
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name(4R)-4,5-dimethylhex-5-en-2-one
SMILESC=C(C)[C@H](C)CC(C)=O
InChIInChI=1S/C8H14O/c1-6(2)7(3)5-8(4)9/h7H,1,5H2,2-4H3/t7-/m1/s1
InChIKeyBDMMRMHHMFKXRU-SSDOTTSWSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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 (4R)-4,5-dimethylhex-5-en-2-one?
The IUPAC name of (4R)-4,5-dimethylhex-5-en-2-one (CID 11953531) is (4R)-4,5-dimethylhex-5-en-2-one.
What is the SMILES notation for (4R)-4,5-dimethylhex-5-en-2-one?
The canonical SMILES for (4R)-4,5-dimethylhex-5-en-2-one is C=C(C)[C@H](C)CC(C)=O.
What is the InChIKey of (4R)-4,5-dimethylhex-5-en-2-one?
The InChIKey is BDMMRMHHMFKXRU-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H14O/c1-6(2)7(3)5-8(4)9/h7H,1,5H2,2-4H3/t7-/m1/s1.
What are the key properties of (4R)-4,5-dimethylhex-5-en-2-one?
(4R)-4,5-dimethylhex-5-en-2-one has a molecular weight of 126.20 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4,5-dimethylhex-5-en-2-one is sourced from PubChem (CID 11953531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).