(3R)-3-ethyl-3,6-dimethylhept-5-en-2-one

C11H20O — CID 118389184

IUPAC(3R)-3-ethyl-3,6-dimethylhept-5-en-2-one
SMILESCC[C@](C)(CC=C(C)C)C(C)=O
InChIInChI=1S/C11H20O/c1-6-11(5,10(4)12)8-7-9(2)3/h7H,6,8H2,1-5H3/t11-/m1/s1
InChIKeyJLLMDRBGHDAQBS-LLVKDONJSA-N
MW168.28 g/mol
LogP3.35
Rot. Bonds4

About (3R)-3-ethyl-3,6-dimethylhept-5-en-2-one

(3R)-3-ethyl-3,6-dimethylhept-5-en-2-one (PubChem CID 118389184) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is (3R)-3-ethyl-3,6-dimethylhept-5-en-2-one.

Molecular Properties

Compound Name(3R)-3-ethyl-3,6-dimethylhept-5-en-2-one
PubChem CID118389184
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name(3R)-3-ethyl-3,6-dimethylhept-5-en-2-one
SMILESCC[C@](C)(CC=C(C)C)C(C)=O
InChIInChI=1S/C11H20O/c1-6-11(5,10(4)12)8-7-9(2)3/h7H,6,8H2,1-5H3/t11-/m1/s1
InChIKeyJLLMDRBGHDAQBS-LLVKDONJSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-2,5-dimethylhept-2-ene
CID 123530387
6,6,9-trimethyldec-8-en-5-one
CID 59350132
5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione
CID 130177463
(2E)-3,4,4,7-tetramethylocta-2,6-dienal
CID 12813408
3,3-diethylpentan-2-one;3-ethyl-3-methylpentan-2-one;4-hydroxy-3,3-bis(hydroxymethyl)butan-2-one;bis(1-hydroxypropan-2-one);methane
CID 159422491
3-ethyl-3-methylhex-5-yn-2-one
CID 130028478
3-methyl-3-(trimethylsilylmethyl)pentan-2-one
CID 58820876
2-ethyl-2,5-dimethylhex-4-en-1-amine
CID 130514715
2-hydroxy-2,5-dimethylhex-4-enamide
CID 140574354
3-ethyl-3,6-dimethylhepta-1,5-diene
CID 54216224
3-ethyl-3,6-dimethyl-5-methylidenehept-6-en-2-one
CID 59467315
4-ethyl-2,2,4-trimethyl-5-oxohexanoyl chloride
CID 23391468

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-3,6-dimethylhept-5-en-2-one?
The IUPAC name of (3R)-3-ethyl-3,6-dimethylhept-5-en-2-one (CID 118389184) is (3R)-3-ethyl-3,6-dimethylhept-5-en-2-one.
What is the SMILES notation for (3R)-3-ethyl-3,6-dimethylhept-5-en-2-one?
The canonical SMILES for (3R)-3-ethyl-3,6-dimethylhept-5-en-2-one is CC[C@](C)(CC=C(C)C)C(C)=O.
What is the InChIKey of (3R)-3-ethyl-3,6-dimethylhept-5-en-2-one?
The InChIKey is JLLMDRBGHDAQBS-LLVKDONJSA-N. The full InChI is InChI=1S/C11H20O/c1-6-11(5,10(4)12)8-7-9(2)3/h7H,6,8H2,1-5H3/t11-/m1/s1.
What are the key properties of (3R)-3-ethyl-3,6-dimethylhept-5-en-2-one?
(3R)-3-ethyl-3,6-dimethylhept-5-en-2-one has a molecular weight of 168.28 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-3,6-dimethylhept-5-en-2-one is sourced from PubChem (CID 118389184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).