(Z,9S)-2-acetyl-2-acetyloxy-10-hydroxy-5,9-dimethyldec-4-enoic acid

C16H26O6 — CID 87732550

IUPAC(Z,9S)-2-acetyl-2-acetyloxy-10-hydroxy-5,9-dimethyldec-4-enoic acid
SMILESCC(=O)OC(C/C=C(/C)CCC[C@H](C)CO)(C(C)=O)C(=O)O
InChIInChI=1S/C16H26O6/c1-11(6-5-7-12(2)10-17)8-9-16(13(3)18,15(20)21)22-14(4)19/h8,12,17H,5-7,9-10H2,1-4H3,(H,20,21)/b11-8-/t12-,16?/m0/s1
InChIKeyIFNVSUMJAFMVOZ-WZVCZKIOSA-N
MW314.38 g/mol
LogP2.10
Rot. Bonds10

About (Z,9S)-2-acetyl-2-acetyloxy-10-hydroxy-5,9-dimethyldec-4-enoic acid

(Z,9S)-2-acetyl-2-acetyloxy-10-hydroxy-5,9-dimethyldec-4-enoic acid (PubChem CID 87732550) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is (Z,9S)-2-acetyl-2-acetyloxy-10-hydroxy-5,9-dimethyldec-4-enoic acid.

Molecular Properties

Compound Name(Z,9S)-2-acetyl-2-acetyloxy-10-hydroxy-5,9-dimethyldec-4-enoic acid
PubChem CID87732550
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name(Z,9S)-2-acetyl-2-acetyloxy-10-hydroxy-5,9-dimethyldec-4-enoic acid
SMILESCC(=O)OC(C/C=C(/C)CCC[C@H](C)CO)(C(C)=O)C(=O)O
InChIInChI=1S/C16H26O6/c1-11(6-5-7-12(2)10-17)8-9-16(13(3)18,15(20)21)22-14(4)19/h8,12,17H,5-7,9-10H2,1-4H3,(H,20,21)/b11-8-/t12-,16?/m0/s1
InChIKeyIFNVSUMJAFMVOZ-WZVCZKIOSA-N
XLogP2.10
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,9S)-2-acetyl-2-acetyloxy-10-hydroxy-5,9-dimethyldec-4-enoic acid?
The IUPAC name of (Z,9S)-2-acetyl-2-acetyloxy-10-hydroxy-5,9-dimethyldec-4-enoic acid (CID 87732550) is (Z,9S)-2-acetyl-2-acetyloxy-10-hydroxy-5,9-dimethyldec-4-enoic acid.
What is the SMILES notation for (Z,9S)-2-acetyl-2-acetyloxy-10-hydroxy-5,9-dimethyldec-4-enoic acid?
The canonical SMILES for (Z,9S)-2-acetyl-2-acetyloxy-10-hydroxy-5,9-dimethyldec-4-enoic acid is CC(=O)OC(C/C=C(/C)CCC[C@H](C)CO)(C(C)=O)C(=O)O.
What is the InChIKey of (Z,9S)-2-acetyl-2-acetyloxy-10-hydroxy-5,9-dimethyldec-4-enoic acid?
The InChIKey is IFNVSUMJAFMVOZ-WZVCZKIOSA-N. The full InChI is InChI=1S/C16H26O6/c1-11(6-5-7-12(2)10-17)8-9-16(13(3)18,15(20)21)22-14(4)19/h8,12,17H,5-7,9-10H2,1-4H3,(H,20,21)/b11-8-/t12-,16?/m0/s1.
What are the key properties of (Z,9S)-2-acetyl-2-acetyloxy-10-hydroxy-5,9-dimethyldec-4-enoic acid?
(Z,9S)-2-acetyl-2-acetyloxy-10-hydroxy-5,9-dimethyldec-4-enoic acid has a molecular weight of 314.38 g/mol, XLogP of 2.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,9S)-2-acetyl-2-acetyloxy-10-hydroxy-5,9-dimethyldec-4-enoic acid is sourced from PubChem (CID 87732550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).