(E,3R,6S)-6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid

C12H22O3 — CID 162954909

IUPAC(E,3R,6S)-6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid
SMILESCCC(/C=C/[C@](C)(O)CC(=O)O)C(C)C
InChIInChI=1S/C12H22O3/c1-5-10(9(2)3)6-7-12(4,15)8-11(13)14/h6-7,9-10,15H,5,8H2,1-4H3,(H,13,14)/b7-6+/t10?,12-/m0/s1
InChIKeySZNQPFAEOXCITM-GVOZOPTNSA-N
MW214.30 g/mol
LogP2.45
Rot. Bonds6

About (E,3R,6S)-6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid

(E,3R,6S)-6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid (PubChem CID 162954909) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (E,3R,6S)-6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid.

Molecular Properties

Compound Name(E,3R,6S)-6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid
PubChem CID162954909
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(E,3R,6S)-6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid
SMILESCCC(/C=C/[C@](C)(O)CC(=O)O)C(C)C
InChIInChI=1S/C12H22O3/c1-5-10(9(2)3)6-7-12(4,15)8-11(13)14/h6-7,9-10,15H,5,8H2,1-4H3,(H,13,14)/b7-6+/t10?,12-/m0/s1
InChIKeySZNQPFAEOXCITM-GVOZOPTNSA-N
XLogP2.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,3R,6S)-6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoate
CID 53438801
(3S,4E,6R)-3-hydroxy-3-methyl-9-[(2S)-5-oxooxolan-2-yl]-6-propan-2-yldeca-4,9-dienoic acid
CID 162887332
3-hydroxy-3,5-dimethylhex-4-enoic acid
CID 65440645
2,3-dimethylhexane-2,4-diol;prop-2-enoic acid
CID 175063071
5-ethyl-6-methylhepta-1,3-diene
CID 91204773
tris(prop-2-enoic acid);2,2,3-trimethylpentane
CID 175962971
3-hydroxy-4,4-dimethyl-3-propan-2-ylpentanoic acid
CID 83697497
3-(1-aminoethyl)-3,4-dimethylhexanoic acid
CID 66096869
(1-carboxy-2-methylpropan-2-yl)azanium
CID 59614741
3-hydroxy-3-methyl-4-oxohex-5-enoic acid
CID 174505958
2-hydroxypropane-1,2,3-tricarboxylic acid;bis(tetraethylphosphanium)
CID 146567573
3,3-dimethyl-2-propan-2-ylpentanedioic acid
CID 134364123

Frequently Asked Questions

What is the IUPAC name of (E,3R,6S)-6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid?
The IUPAC name of (E,3R,6S)-6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid (CID 162954909) is (E,3R,6S)-6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid.
What is the SMILES notation for (E,3R,6S)-6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid?
The canonical SMILES for (E,3R,6S)-6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid is CCC(/C=C/[C@](C)(O)CC(=O)O)C(C)C.
What is the InChIKey of (E,3R,6S)-6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid?
The InChIKey is SZNQPFAEOXCITM-GVOZOPTNSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-10(9(2)3)6-7-12(4,15)8-11(13)14/h6-7,9-10,15H,5,8H2,1-4H3,(H,13,14)/b7-6+/t10?,12-/m0/s1.
What are the key properties of (E,3R,6S)-6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid?
(E,3R,6S)-6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid has a molecular weight of 214.30 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,6S)-6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid is sourced from PubChem (CID 162954909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).