(3S,5S)-5-ethyl-3,5-dihydroxyoct-7-en-4-one

C10H18O3 — CID 134970964

IUPAC(3S,5S)-5-ethyl-3,5-dihydroxyoct-7-en-4-one
SMILESC=CC[C@@](O)(CC)C(=O)[C@@H](O)CC
InChIInChI=1S/C10H18O3/c1-4-7-10(13,6-3)9(12)8(11)5-2/h4,8,11,13H,1,5-7H2,2-3H3/t8-,10-/m0/s1
InChIKeyUQXOCYRVLJIKPQ-WPRPVWTQSA-N
MW186.25 g/mol
LogP1.04
Rot. Bonds6

About (3S,5S)-5-ethyl-3,5-dihydroxyoct-7-en-4-one

(3S,5S)-5-ethyl-3,5-dihydroxyoct-7-en-4-one (PubChem CID 134970964) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (3S,5S)-5-ethyl-3,5-dihydroxyoct-7-en-4-one.

Molecular Properties

Compound Name(3S,5S)-5-ethyl-3,5-dihydroxyoct-7-en-4-one
PubChem CID134970964
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(3S,5S)-5-ethyl-3,5-dihydroxyoct-7-en-4-one
SMILESC=CC[C@@](O)(CC)C(=O)[C@@H](O)CC
InChIInChI=1S/C10H18O3/c1-4-7-10(13,6-3)9(12)8(11)5-2/h4,8,11,13H,1,5-7H2,2-3H3/t8-,10-/m0/s1
InChIKeyUQXOCYRVLJIKPQ-WPRPVWTQSA-N
XLogP1.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,5S)-5-ethenyl-4-hydroxyoctan-3-one
CID 15256160
(4R,5S)-4-hydroxy-5-methylhept-6-en-3-one
CID 15256159
(4R,5S)-5-ethenyl-4-hydroxy-5-methyloctan-3-one
CID 134993138
(4S,6S)-4,6-dihydroxy-4,6-dimethylnona-1,8-dien-5-one
CID 101385051
4-Methylnona-1,8-diene-4,6-diol
CID 57042119
3,4-Dihydroxy-3-(hydroxymethyl)hept-6-en-2-one
CID 87136118
2,5-Dihydroxy-5-methyloct-7-en-3-one
CID 87378107
4,6-Dihydroxy-4-methylhept-1-en-3-one
CID 174571199
5-Ethyl-4-hydroxyoct-1-en-3-one
CID 174727767
(3S,5S)-5-ethyloct-7-ene-3,5-diol
CID 101385054

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-ethyl-3,5-dihydroxyoct-7-en-4-one?
The IUPAC name of (3S,5S)-5-ethyl-3,5-dihydroxyoct-7-en-4-one (CID 134970964) is (3S,5S)-5-ethyl-3,5-dihydroxyoct-7-en-4-one.
What is the SMILES notation for (3S,5S)-5-ethyl-3,5-dihydroxyoct-7-en-4-one?
The canonical SMILES for (3S,5S)-5-ethyl-3,5-dihydroxyoct-7-en-4-one is C=CC[C@@](O)(CC)C(=O)[C@@H](O)CC.
What is the InChIKey of (3S,5S)-5-ethyl-3,5-dihydroxyoct-7-en-4-one?
The InChIKey is UQXOCYRVLJIKPQ-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-7-10(13,6-3)9(12)8(11)5-2/h4,8,11,13H,1,5-7H2,2-3H3/t8-,10-/m0/s1.
What are the key properties of (3S,5S)-5-ethyl-3,5-dihydroxyoct-7-en-4-one?
(3S,5S)-5-ethyl-3,5-dihydroxyoct-7-en-4-one has a molecular weight of 186.25 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-ethyl-3,5-dihydroxyoct-7-en-4-one is sourced from PubChem (CID 134970964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).