(E,3S)-8-acetyloxy-3-hydroxy-3,7-dimethyloct-6-enoic acid

C12H20O5 — CID 163036943

IUPAC(E,3S)-8-acetyloxy-3-hydroxy-3,7-dimethyloct-6-enoic acid
SMILESCC(=O)OC/C(C)=C/CC[C@](C)(O)CC(=O)O
InChIInChI=1S/C12H20O5/c1-9(8-17-10(2)13)5-4-6-12(3,16)7-11(14)15/h5,16H,4,6-8H2,1-3H3,(H,14,15)/b9-5+/t12-/m0/s1
InChIKeyJOYLASSUVMVSGN-LHXVZLOVSA-N
MW244.29 g/mol
LogP1.50
Rot. Bonds7

About (E,3S)-8-acetyloxy-3-hydroxy-3,7-dimethyloct-6-enoic acid

(E,3S)-8-acetyloxy-3-hydroxy-3,7-dimethyloct-6-enoic acid (PubChem CID 163036943) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (E,3S)-8-acetyloxy-3-hydroxy-3,7-dimethyloct-6-enoic acid.

Molecular Properties

Compound Name(E,3S)-8-acetyloxy-3-hydroxy-3,7-dimethyloct-6-enoic acid
PubChem CID163036943
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(E,3S)-8-acetyloxy-3-hydroxy-3,7-dimethyloct-6-enoic acid
SMILESCC(=O)OC/C(C)=C/CC[C@](C)(O)CC(=O)O
InChIInChI=1S/C12H20O5/c1-9(8-17-10(2)13)5-4-6-12(3,16)7-11(14)15/h5,16H,4,6-8H2,1-3H3,(H,14,15)/b9-5+/t12-/m0/s1
InChIKeyJOYLASSUVMVSGN-LHXVZLOVSA-N
XLogP1.50
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E,3S)-8-acetyloxy-3-hydroxy-3,7-dimethyloct-6-enoic acid?
The IUPAC name of (E,3S)-8-acetyloxy-3-hydroxy-3,7-dimethyloct-6-enoic acid (CID 163036943) is (E,3S)-8-acetyloxy-3-hydroxy-3,7-dimethyloct-6-enoic acid.
What is the SMILES notation for (E,3S)-8-acetyloxy-3-hydroxy-3,7-dimethyloct-6-enoic acid?
The canonical SMILES for (E,3S)-8-acetyloxy-3-hydroxy-3,7-dimethyloct-6-enoic acid is CC(=O)OC/C(C)=C/CC[C@](C)(O)CC(=O)O.
What is the InChIKey of (E,3S)-8-acetyloxy-3-hydroxy-3,7-dimethyloct-6-enoic acid?
The InChIKey is JOYLASSUVMVSGN-LHXVZLOVSA-N. The full InChI is InChI=1S/C12H20O5/c1-9(8-17-10(2)13)5-4-6-12(3,16)7-11(14)15/h5,16H,4,6-8H2,1-3H3,(H,14,15)/b9-5+/t12-/m0/s1.
What are the key properties of (E,3S)-8-acetyloxy-3-hydroxy-3,7-dimethyloct-6-enoic acid?
(E,3S)-8-acetyloxy-3-hydroxy-3,7-dimethyloct-6-enoic acid has a molecular weight of 244.29 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-8-acetyloxy-3-hydroxy-3,7-dimethyloct-6-enoic acid is sourced from PubChem (CID 163036943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).