(E,2S,6S)-6-hydroxy-2,6,7,7-tetramethyloct-3-enoic acid

C12H22O3 — CID 131871839

IUPAC(E,2S,6S)-6-hydroxy-2,6,7,7-tetramethyloct-3-enoic acid
SMILESC[C@@H](/C=C/C[C@](C)(O)C(C)(C)C)C(=O)O
InChIInChI=1S/C12H22O3/c1-9(10(13)14)7-6-8-12(5,15)11(2,3)4/h6-7,9,15H,8H2,1-5H3,(H,13,14)/b7-6+/t9-,12-/m0/s1
InChIKeyCEGLTVKGKAWWPU-NQSFLYKLSA-N
MW214.31 g/mol
LogP2.45
Rot. Bonds4

About (E,2S,6S)-6-hydroxy-2,6,7,7-tetramethyloct-3-enoic acid

(E,2S,6S)-6-hydroxy-2,6,7,7-tetramethyloct-3-enoic acid (PubChem CID 131871839) has the molecular formula C12H22O3 and a molecular weight of 214.31 g/mol. Its IUPAC name is (E,2S,6S)-6-hydroxy-2,6,7,7-tetramethyloct-3-enoic acid.

Molecular Properties

Compound Name(E,2S,6S)-6-hydroxy-2,6,7,7-tetramethyloct-3-enoic acid
PubChem CID131871839
Molecular FormulaC12H22O3
Molecular Weight214.31 g/mol
Exact Mass214.16
IUPAC Name(E,2S,6S)-6-hydroxy-2,6,7,7-tetramethyloct-3-enoic acid
SMILESC[C@@H](/C=C/C[C@](C)(O)C(C)(C)C)C(=O)O
InChIInChI=1S/C12H22O3/c1-9(10(13)14)7-6-8-12(5,15)11(2,3)4/h6-7,9,15H,8H2,1-5H3,(H,13,14)/b7-6+/t9-,12-/m0/s1
InChIKeyCEGLTVKGKAWWPU-NQSFLYKLSA-N
XLogP2.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-5,6,6-trimethylhept-2-enoic acid
CID 86133569
(E)-2,5-dimethylhex-3-enedioic acid
CID 22630170
(E)-2,6-dimethyloct-3-enoic acid
CID 155168797
2,5-dimethylhex-3-enoic acid
CID 86132699
(E)-4-hydroxy-2-methylbut-3-enoic acid
CID 87832024
(3E)-2-methylhexa-3,5-dienoic acid
CID 22754992
4-amino-2-methylbut-3-enoic acid
CID 54452883
(E)-2-methylhex-3-enoic acid;pent-1-en-3-ol
CID 88686843
(E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
CID 15928568
8-methoxyocta-1,6-diene;2-methylnona-3,8-dienoic acid
CID 88642568
carbonic acid;2-methylpropan-2-ol
CID 87955021
(3Z)-8-hydroxy-2-methyl-7-nitroocta-3,6-dienoic acid
CID 142262621

Frequently Asked Questions

What is the IUPAC name of (E,2S,6S)-6-hydroxy-2,6,7,7-tetramethyloct-3-enoic acid?
The IUPAC name of (E,2S,6S)-6-hydroxy-2,6,7,7-tetramethyloct-3-enoic acid (CID 131871839) is (E,2S,6S)-6-hydroxy-2,6,7,7-tetramethyloct-3-enoic acid.
What is the SMILES notation for (E,2S,6S)-6-hydroxy-2,6,7,7-tetramethyloct-3-enoic acid?
The canonical SMILES for (E,2S,6S)-6-hydroxy-2,6,7,7-tetramethyloct-3-enoic acid is C[C@@H](/C=C/C[C@](C)(O)C(C)(C)C)C(=O)O.
What is the InChIKey of (E,2S,6S)-6-hydroxy-2,6,7,7-tetramethyloct-3-enoic acid?
The InChIKey is CEGLTVKGKAWWPU-NQSFLYKLSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(10(13)14)7-6-8-12(5,15)11(2,3)4/h6-7,9,15H,8H2,1-5H3,(H,13,14)/b7-6+/t9-,12-/m0/s1.
What are the key properties of (E,2S,6S)-6-hydroxy-2,6,7,7-tetramethyloct-3-enoic acid?
(E,2S,6S)-6-hydroxy-2,6,7,7-tetramethyloct-3-enoic acid has a molecular weight of 214.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,6S)-6-hydroxy-2,6,7,7-tetramethyloct-3-enoic acid is sourced from PubChem (CID 131871839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).