(3S,6E,8E,10E)-1,3-dihydroxy-4-methyldodeca-6,8,10-trien-5-one

C13H20O3 — CID 146684499

IUPAC(3S,6E,8E,10E)-1,3-dihydroxy-4-methyldodeca-6,8,10-trien-5-one
SMILESC/C=C/C=C/C=C/C(=O)C(C)[C@@H](O)CCO
InChIInChI=1S/C13H20O3/c1-3-4-5-6-7-8-12(15)11(2)13(16)9-10-14/h3-8,11,13-14,16H,9-10H2,1-2H3/b4-3+,6-5+,8-7+/t11?,13-/m0/s1
InChIKeyAHQBPWBTLZUYGY-KFAZBBEMSA-N
MW224.30 g/mol
LogP1.62
Rot. Bonds7

About (3S,6E,8E,10E)-1,3-dihydroxy-4-methyldodeca-6,8,10-trien-5-one

(3S,6E,8E,10E)-1,3-dihydroxy-4-methyldodeca-6,8,10-trien-5-one (PubChem CID 146684499) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3S,6E,8E,10E)-1,3-dihydroxy-4-methyldodeca-6,8,10-trien-5-one.

Molecular Properties

Compound Name(3S,6E,8E,10E)-1,3-dihydroxy-4-methyldodeca-6,8,10-trien-5-one
PubChem CID146684499
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(3S,6E,8E,10E)-1,3-dihydroxy-4-methyldodeca-6,8,10-trien-5-one
SMILESC/C=C/C=C/C=C/C(=O)C(C)[C@@H](O)CCO
InChIInChI=1S/C13H20O3/c1-3-4-5-6-7-8-12(15)11(2)13(16)9-10-14/h3-8,11,13-14,16H,9-10H2,1-2H3/b4-3+,6-5+,8-7+/t11?,13-/m0/s1
InChIKeyAHQBPWBTLZUYGY-KFAZBBEMSA-N
XLogP1.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,6E,8E,10E)-1,3-dihydroxy-4-methyldodeca-6,8,10-trien-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Streptenol C
CID 10921190
Streptenol F
CID 132967417
Streptenol H
CID 132967419
Penienone
CID 10798969
Truncatenone
CID 170988528
(E,5S,6S)-6-hydroxy-5,7,7-trimethyloct-2-en-4-one
CID 11513879
carbon monoxide;(3S,6E,8E)-1,3-dihydroxydeca-6,8-dien-5-one;iron
CID 11809485
(E)-2-hydroxy-3-methyldec-5-en-4-one
CID 14297183
3-Hydroxy-4,6,8,10,12-pentamethylpentadeca-6,8-dien-5-one
CID 76531752
(E)-7-(hydroxymethyl)undec-4-en-6-one
CID 121007736
(4R,5S)-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
CID 138980330
3,8-Dimethyl-9-hydroxy-cyclodeca-3,5-diene-1,2-diketone
CID 146683521

Frequently Asked Questions

What is the IUPAC name of (3S,6E,8E,10E)-1,3-dihydroxy-4-methyldodeca-6,8,10-trien-5-one?
The IUPAC name of (3S,6E,8E,10E)-1,3-dihydroxy-4-methyldodeca-6,8,10-trien-5-one (CID 146684499) is (3S,6E,8E,10E)-1,3-dihydroxy-4-methyldodeca-6,8,10-trien-5-one.
What is the SMILES notation for (3S,6E,8E,10E)-1,3-dihydroxy-4-methyldodeca-6,8,10-trien-5-one?
The canonical SMILES for (3S,6E,8E,10E)-1,3-dihydroxy-4-methyldodeca-6,8,10-trien-5-one is C/C=C/C=C/C=C/C(=O)C(C)[C@@H](O)CCO.
What is the InChIKey of (3S,6E,8E,10E)-1,3-dihydroxy-4-methyldodeca-6,8,10-trien-5-one?
The InChIKey is AHQBPWBTLZUYGY-KFAZBBEMSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-4-5-6-7-8-12(15)11(2)13(16)9-10-14/h3-8,11,13-14,16H,9-10H2,1-2H3/b4-3+,6-5+,8-7+/t11?,13-/m0/s1.
What are the key properties of (3S,6E,8E,10E)-1,3-dihydroxy-4-methyldodeca-6,8,10-trien-5-one?
(3S,6E,8E,10E)-1,3-dihydroxy-4-methyldodeca-6,8,10-trien-5-one has a molecular weight of 224.30 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6E,8E,10E)-1,3-dihydroxy-4-methyldodeca-6,8,10-trien-5-one is sourced from PubChem (CID 146684499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).