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

C8H14O2 — CID 15256159

IUPAC(4R,5S)-4-hydroxy-5-methylhept-6-en-3-one
SMILESC=C[C@H](C)[C@@H](O)C(=O)CC
InChIInChI=1S/C8H14O2/c1-4-6(3)8(10)7(9)5-2/h4,6,8,10H,1,5H2,2-3H3/t6-,8+/m0/s1
InChIKeyWBFRJGLHDDLBTG-POYBYMJQSA-N
MW142.20 g/mol
LogP1.15
Rot. Bonds4

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

(4R,5S)-4-hydroxy-5-methylhept-6-en-3-one (PubChem CID 15256159) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (4R,5S)-4-hydroxy-5-methylhept-6-en-3-one.

Molecular Properties

Compound Name(4R,5S)-4-hydroxy-5-methylhept-6-en-3-one
PubChem CID15256159
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(4R,5S)-4-hydroxy-5-methylhept-6-en-3-one
SMILESC=C[C@H](C)[C@@H](O)C(=O)CC
InChIInChI=1S/C8H14O2/c1-4-6(3)8(10)7(9)5-2/h4,6,8,10H,1,5H2,2-3H3/t6-,8+/m0/s1
InChIKeyWBFRJGLHDDLBTG-POYBYMJQSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.15
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

(+)-4-Hydroxy-2,6-dimethyl-7-octen-3-one
CID 15840278
(4S,6S)-4-hydroxy-2,6-dimethyloct-7-en-3-one
CID 163000989
(4R)-4-hydroxy-5,5-dimethylhept-6-en-3-one
CID 10855719
(4R,5S)-5-ethenyl-4-hydroxyoctan-3-one
CID 15256160
(3S,5S)-5-ethyl-3,5-dihydroxyoct-7-en-4-one
CID 134970964
(4S,5R)-4-hydroxy-5-methylhept-6-en-2-one
CID 71762818
(E,3R,4R)-4-ethenyl-3-hydroxyhept-5-en-2-one
CID 11672698
3-Hydroxy-4,4-dimethylhex-5-en-2-one
CID 130028863
(E,3R,4S)-4-ethenyl-3-hydroxyhept-5-en-2-one
CID 134931319
(3R,4R)-3-hydroxy-4-methylhex-5-en-2-one
CID 134931809
(3R,4S)-3-hydroxy-4-methylhex-5-en-2-one
CID 134993040
3-(Hydroxymethyl)hept-1-en-4-one
CID 13620567

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-hydroxy-5-methylhept-6-en-3-one?
The IUPAC name of (4R,5S)-4-hydroxy-5-methylhept-6-en-3-one (CID 15256159) is (4R,5S)-4-hydroxy-5-methylhept-6-en-3-one.
What is the SMILES notation for (4R,5S)-4-hydroxy-5-methylhept-6-en-3-one?
The canonical SMILES for (4R,5S)-4-hydroxy-5-methylhept-6-en-3-one is C=C[C@H](C)[C@@H](O)C(=O)CC.
What is the InChIKey of (4R,5S)-4-hydroxy-5-methylhept-6-en-3-one?
The InChIKey is WBFRJGLHDDLBTG-POYBYMJQSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-6(3)8(10)7(9)5-2/h4,6,8,10H,1,5H2,2-3H3/t6-,8+/m0/s1.
What are the key properties of (4R,5S)-4-hydroxy-5-methylhept-6-en-3-one?
(4R,5S)-4-hydroxy-5-methylhept-6-en-3-one has a molecular weight of 142.20 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-hydroxy-5-methylhept-6-en-3-one is sourced from PubChem (CID 15256159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).