4,6,8-trihydroxy-2,2,9-trimethyldec-8-en-3-one

C13H24O4 — CID 87776140

IUPAC4,6,8-trihydroxy-2,2,9-trimethyldec-8-en-3-one
SMILESCC(C)=C(O)CC(O)CC(O)C(=O)C(C)(C)C
InChIInChI=1S/C13H24O4/c1-8(2)10(15)6-9(14)7-11(16)12(17)13(3,4)5/h9,11,14-16H,6-7H2,1-5H3
InChIKeyJPKHFUOHUKKPOT-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.96
Rot. Bonds5

About 4,6,8-trihydroxy-2,2,9-trimethyldec-8-en-3-one

4,6,8-trihydroxy-2,2,9-trimethyldec-8-en-3-one (PubChem CID 87776140) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4,6,8-trihydroxy-2,2,9-trimethyldec-8-en-3-one.

Molecular Properties

Compound Name4,6,8-trihydroxy-2,2,9-trimethyldec-8-en-3-one
PubChem CID87776140
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name4,6,8-trihydroxy-2,2,9-trimethyldec-8-en-3-one
SMILESCC(C)=C(O)CC(O)CC(O)C(=O)C(C)(C)C
InChIInChI=1S/C13H24O4/c1-8(2)10(15)6-9(14)7-11(16)12(17)13(3,4)5/h9,11,14-16H,6-7H2,1-5H3
InChIKeyJPKHFUOHUKKPOT-UHFFFAOYSA-N
XLogP1.96
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6,8-trihydroxy-2,2,9-trimethyldec-8-en-3-one?
The IUPAC name of 4,6,8-trihydroxy-2,2,9-trimethyldec-8-en-3-one (CID 87776140) is 4,6,8-trihydroxy-2,2,9-trimethyldec-8-en-3-one.
What is the SMILES notation for 4,6,8-trihydroxy-2,2,9-trimethyldec-8-en-3-one?
The canonical SMILES for 4,6,8-trihydroxy-2,2,9-trimethyldec-8-en-3-one is CC(C)=C(O)CC(O)CC(O)C(=O)C(C)(C)C.
What is the InChIKey of 4,6,8-trihydroxy-2,2,9-trimethyldec-8-en-3-one?
The InChIKey is JPKHFUOHUKKPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-8(2)10(15)6-9(14)7-11(16)12(17)13(3,4)5/h9,11,14-16H,6-7H2,1-5H3.
What are the key properties of 4,6,8-trihydroxy-2,2,9-trimethyldec-8-en-3-one?
4,6,8-trihydroxy-2,2,9-trimethyldec-8-en-3-one has a molecular weight of 244.33 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,8-trihydroxy-2,2,9-trimethyldec-8-en-3-one is sourced from PubChem (CID 87776140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).