(6S,7R,8E,10E)-6-hydroxy-7-(hydroxymethyl)dodeca-1,8,10-trien-5-one

C13H20O3 — CID 71494825

IUPAC(6S,7R,8E,10E)-6-hydroxy-7-(hydroxymethyl)dodeca-1,8,10-trien-5-one
SMILESC=CCCC(=O)[C@@H](O)[C@H](/C=C/C=C/C)CO
InChIInChI=1S/C13H20O3/c1-3-5-7-8-11(10-14)13(16)12(15)9-6-4-2/h3-5,7-8,11,13-14,16H,2,6,9-10H2,1H3/b5-3+,8-7+/t11-,13+/m1/s1
InChIKeyMZANWXWZTQQOFG-DORBSBEBSA-N
MW224.30 g/mol
LogP1.62
Rot. Bonds8

About (6S,7R,8E,10E)-6-hydroxy-7-(hydroxymethyl)dodeca-1,8,10-trien-5-one

(6S,7R,8E,10E)-6-hydroxy-7-(hydroxymethyl)dodeca-1,8,10-trien-5-one (PubChem CID 71494825) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (6S,7R,8E,10E)-6-hydroxy-7-(hydroxymethyl)dodeca-1,8,10-trien-5-one.

Molecular Properties

Compound Name(6S,7R,8E,10E)-6-hydroxy-7-(hydroxymethyl)dodeca-1,8,10-trien-5-one
PubChem CID71494825
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(6S,7R,8E,10E)-6-hydroxy-7-(hydroxymethyl)dodeca-1,8,10-trien-5-one
SMILESC=CCCC(=O)[C@@H](O)[C@H](/C=C/C=C/C)CO
InChIInChI=1S/C13H20O3/c1-3-5-7-8-11(10-14)13(16)12(15)9-6-4-2/h3-5,7-8,11,13-14,16H,2,6,9-10H2,1H3/b5-3+,8-7+/t11-,13+/m1/s1
InChIKeyMZANWXWZTQQOFG-DORBSBEBSA-N
XLogP1.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyloct-7-en-4-one
CID 114974911
7-amino-9,9-difluoro-6-hydroxynon-1-en-5-one
CID 158792156
3-ethyl-4-hydroxydec-9-en-5-one
CID 103458359
9-amino-6-methylnon-1-en-5-one
CID 116613429
(2E,7R,8R,11E)-7,8-dihydroxytrideca-2,11-dien-6-one
CID 139586989
methyl 2-but-3-enyl-3-oxohept-6-enoate
CID 11424355
(2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol
CID 158193254
(4S)-4-amino-3-hydroxyoct-7-en-2-one
CID 148867411
6-methoxynon-1-en-5-one
CID 116708016
hexa-1,5-diene;propane-1,2,3-triol
CID 91872897
2-amino-2-methylhept-6-en-3-one
CID 116560102
1-hydroxyhept-6-en-3-one
CID 152521380

Frequently Asked Questions

What is the IUPAC name of (6S,7R,8E,10E)-6-hydroxy-7-(hydroxymethyl)dodeca-1,8,10-trien-5-one?
The IUPAC name of (6S,7R,8E,10E)-6-hydroxy-7-(hydroxymethyl)dodeca-1,8,10-trien-5-one (CID 71494825) is (6S,7R,8E,10E)-6-hydroxy-7-(hydroxymethyl)dodeca-1,8,10-trien-5-one.
What is the SMILES notation for (6S,7R,8E,10E)-6-hydroxy-7-(hydroxymethyl)dodeca-1,8,10-trien-5-one?
The canonical SMILES for (6S,7R,8E,10E)-6-hydroxy-7-(hydroxymethyl)dodeca-1,8,10-trien-5-one is C=CCCC(=O)[C@@H](O)[C@H](/C=C/C=C/C)CO.
What is the InChIKey of (6S,7R,8E,10E)-6-hydroxy-7-(hydroxymethyl)dodeca-1,8,10-trien-5-one?
The InChIKey is MZANWXWZTQQOFG-DORBSBEBSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-5-7-8-11(10-14)13(16)12(15)9-6-4-2/h3-5,7-8,11,13-14,16H,2,6,9-10H2,1H3/b5-3+,8-7+/t11-,13+/m1/s1.
What are the key properties of (6S,7R,8E,10E)-6-hydroxy-7-(hydroxymethyl)dodeca-1,8,10-trien-5-one?
(6S,7R,8E,10E)-6-hydroxy-7-(hydroxymethyl)dodeca-1,8,10-trien-5-one has a molecular weight of 224.30 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,8E,10E)-6-hydroxy-7-(hydroxymethyl)dodeca-1,8,10-trien-5-one is sourced from PubChem (CID 71494825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).