(3S,6E,8E)-1-hydroxy-3-methoxydeca-6,8-dien-5-one

C11H18O3 — CID 132967417

IUPAC(3S,6E,8E)-1-hydroxy-3-methoxydeca-6,8-dien-5-one
SMILESC/C=C/C=C/C(=O)C[C@H](CCO)OC
InChIInChI=1S/C11H18O3/c1-3-4-5-6-10(13)9-11(14-2)7-8-12/h3-6,11-12H,7-9H2,1-2H3/b4-3+,6-5+/t11-/m0/s1
InChIKeySFRGJAXQGRXKMD-KXGOJYIESA-N
MW198.26 g/mol
LogP1.48
Rot. Bonds7

About (3S,6E,8E)-1-hydroxy-3-methoxydeca-6,8-dien-5-one

(3S,6E,8E)-1-hydroxy-3-methoxydeca-6,8-dien-5-one (PubChem CID 132967417) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (3S,6E,8E)-1-hydroxy-3-methoxydeca-6,8-dien-5-one.

Molecular Properties

Compound Name(3S,6E,8E)-1-hydroxy-3-methoxydeca-6,8-dien-5-one
PubChem CID132967417
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(3S,6E,8E)-1-hydroxy-3-methoxydeca-6,8-dien-5-one
SMILESC/C=C/C=C/C(=O)C[C@H](CCO)OC
InChIInChI=1S/C11H18O3/c1-3-4-5-6-10(13)9-11(14-2)7-8-12/h3-6,11-12H,7-9H2,1-2H3/b4-3+,6-5+/t11-/m0/s1
InChIKeySFRGJAXQGRXKMD-KXGOJYIESA-N
XLogP1.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6E,8E)-1-hydroxy-3-methoxydeca-6,8-dien-5-one?
The IUPAC name of (3S,6E,8E)-1-hydroxy-3-methoxydeca-6,8-dien-5-one (CID 132967417) is (3S,6E,8E)-1-hydroxy-3-methoxydeca-6,8-dien-5-one.
What is the SMILES notation for (3S,6E,8E)-1-hydroxy-3-methoxydeca-6,8-dien-5-one?
The canonical SMILES for (3S,6E,8E)-1-hydroxy-3-methoxydeca-6,8-dien-5-one is C/C=C/C=C/C(=O)C[C@H](CCO)OC.
What is the InChIKey of (3S,6E,8E)-1-hydroxy-3-methoxydeca-6,8-dien-5-one?
The InChIKey is SFRGJAXQGRXKMD-KXGOJYIESA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-5-6-10(13)9-11(14-2)7-8-12/h3-6,11-12H,7-9H2,1-2H3/b4-3+,6-5+/t11-/m0/s1.
What are the key properties of (3S,6E,8E)-1-hydroxy-3-methoxydeca-6,8-dien-5-one?
(3S,6E,8E)-1-hydroxy-3-methoxydeca-6,8-dien-5-one has a molecular weight of 198.26 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6E,8E)-1-hydroxy-3-methoxydeca-6,8-dien-5-one is sourced from PubChem (CID 132967417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).