(3E,5E,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-methyldeca-3,5-dien-2-one

C12H20O3 — CID 102506726

IUPAC(3E,5E,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-methyldeca-3,5-dien-2-one
SMILESCC[C@@H](O)[C@@H](/C=C(C)/C=C/C(C)=O)CO
InChIInChI=1S/C12H20O3/c1-4-12(15)11(8-13)7-9(2)5-6-10(3)14/h5-7,11-13,15H,4,8H2,1-3H3/b6-5+,9-7+/t11-,12+/m0/s1
InChIKeyGBKPXGVRXZKIHP-BHGKFCARSA-N
MW212.29 g/mol
LogP1.46
Rot. Bonds6

About (3E,5E,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-methyldeca-3,5-dien-2-one

(3E,5E,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-methyldeca-3,5-dien-2-one (PubChem CID 102506726) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3E,5E,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-methyldeca-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-methyldeca-3,5-dien-2-one
PubChem CID102506726
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3E,5E,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-methyldeca-3,5-dien-2-one
SMILESCC[C@@H](O)[C@@H](/C=C(C)/C=C/C(C)=O)CO
InChIInChI=1S/C12H20O3/c1-4-12(15)11(8-13)7-9(2)5-6-10(3)14/h5-7,11-13,15H,4,8H2,1-3H3/b6-5+,9-7+/t11-,12+/m0/s1
InChIKeyGBKPXGVRXZKIHP-BHGKFCARSA-N
XLogP1.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.46
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'}

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Related Compounds

5,7-dimethylocta-3,5-dien-2-one
CID 130754932
(E)-6-hydroxy-5-methyloct-3-en-2-one
CID 21022275
(E,7R)-6,7-dihydroxynon-3-en-2-one
CID 101400347
(E)-hex-3-ene-2,5-dione
CID 5363639
5-hydroxyhept-3-en-2-one
CID 74046190
(3E,7E,9E,11E,13S,14S,16S)-13,14,16-trihydroxy-5,7,11-trimethylheptadeca-3,5,7,9,11-pentaen-2-one
CID 123339000
butan-2-yl acetate;2-methylpropan-1-ol
CID 158287045
(E)-5-ethylhept-3-en-2-one
CID 5463478
pentane-1,2,3-triol
CID 547785
(2S,3S)-pentane-1,2,3-triol
CID 11636797
S-ethyl (Z)-4-oxopent-2-enethioate
CID 13162587
(2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid
CID 102356826

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-methyldeca-3,5-dien-2-one?
The IUPAC name of (3E,5E,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-methyldeca-3,5-dien-2-one (CID 102506726) is (3E,5E,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-methyldeca-3,5-dien-2-one.
What is the SMILES notation for (3E,5E,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-methyldeca-3,5-dien-2-one?
The canonical SMILES for (3E,5E,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-methyldeca-3,5-dien-2-one is CC[C@@H](O)[C@@H](/C=C(C)/C=C/C(C)=O)CO.
What is the InChIKey of (3E,5E,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-methyldeca-3,5-dien-2-one?
The InChIKey is GBKPXGVRXZKIHP-BHGKFCARSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-12(15)11(8-13)7-9(2)5-6-10(3)14/h5-7,11-13,15H,4,8H2,1-3H3/b6-5+,9-7+/t11-,12+/m0/s1.
What are the key properties of (3E,5E,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-methyldeca-3,5-dien-2-one?
(3E,5E,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-methyldeca-3,5-dien-2-one has a molecular weight of 212.29 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-methyldeca-3,5-dien-2-one is sourced from PubChem (CID 102506726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).