(4R)-4-hydroxy-5,5-dimethylhept-6-en-3-one

C9H16O2 — CID 10855719

IUPAC(4R)-4-hydroxy-5,5-dimethylhept-6-en-3-one
SMILESC=CC(C)(C)[C@@H](O)C(=O)CC
InChIInChI=1S/C9H16O2/c1-5-7(10)8(11)9(3,4)6-2/h6,8,11H,2,5H2,1,3-4H3/t8-/m0/s1
InChIKeyCMXSHIUXNBTICS-QMMMGPOBSA-N
MW156.22 g/mol
LogP1.54
Rot. Bonds4

About (4R)-4-hydroxy-5,5-dimethylhept-6-en-3-one

(4R)-4-hydroxy-5,5-dimethylhept-6-en-3-one (PubChem CID 10855719) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (4R)-4-hydroxy-5,5-dimethylhept-6-en-3-one.

Molecular Properties

Compound Name(4R)-4-hydroxy-5,5-dimethylhept-6-en-3-one
PubChem CID10855719
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(4R)-4-hydroxy-5,5-dimethylhept-6-en-3-one
SMILESC=CC(C)(C)[C@@H](O)C(=O)CC
InChIInChI=1S/C9H16O2/c1-5-7(10)8(11)9(3,4)6-2/h6,8,11H,2,5H2,1,3-4H3/t8-/m0/s1
InChIKeyCMXSHIUXNBTICS-QMMMGPOBSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-hydroxy-3,3-dimethylhept-6-en-2-one
CID 25105092
(4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one
CID 10725449
(4R,5S)-4-hydroxy-5-methylhept-6-en-3-one
CID 15256159
3-Hydroxy-4,4-dimethylhex-5-en-2-one
CID 130028863
(4R,5S)-5-ethenyl-4-hydroxy-5-methyloctan-3-one
CID 134993138
1-Hydroxy-3,3,4,4-tetramethylhex-5-en-2-one
CID 59547389
4-Hydroxy-3,3-dimethylhept-6-en-2-one
CID 86048378
4-Hydroxy-2,2,4-trimethylhept-6-en-3-one
CID 89692885
4,6-Dihydroxy-5,5-dimethylhex-1-en-3-one
CID 160633194
4-Hydroxy-6-methylhept-1-en-3-one
CID 174790867
4-Hydroxy-7,7-dimethyloct-1-en-3-one
CID 174924682
(4S)-4-hydroxy-3,3-dimethylhept-6-en-2-one
CID 12141620

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-5,5-dimethylhept-6-en-3-one?
The IUPAC name of (4R)-4-hydroxy-5,5-dimethylhept-6-en-3-one (CID 10855719) is (4R)-4-hydroxy-5,5-dimethylhept-6-en-3-one.
What is the SMILES notation for (4R)-4-hydroxy-5,5-dimethylhept-6-en-3-one?
The canonical SMILES for (4R)-4-hydroxy-5,5-dimethylhept-6-en-3-one is C=CC(C)(C)[C@@H](O)C(=O)CC.
What is the InChIKey of (4R)-4-hydroxy-5,5-dimethylhept-6-en-3-one?
The InChIKey is CMXSHIUXNBTICS-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-7(10)8(11)9(3,4)6-2/h6,8,11H,2,5H2,1,3-4H3/t8-/m0/s1.
What are the key properties of (4R)-4-hydroxy-5,5-dimethylhept-6-en-3-one?
(4R)-4-hydroxy-5,5-dimethylhept-6-en-3-one has a molecular weight of 156.22 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-5,5-dimethylhept-6-en-3-one is sourced from PubChem (CID 10855719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).