(2S,3R,6S)-3-hydroxy-2,6-dimethyloct-7-enoic acid

C10H18O3 — CID 11788698

IUPAC(2S,3R,6S)-3-hydroxy-2,6-dimethyloct-7-enoic acid
SMILESC=C[C@@H](C)CC[C@@H](O)[C@H](C)C(=O)O
InChIInChI=1S/C10H18O3/c1-4-7(2)5-6-9(11)8(3)10(12)13/h4,7-9,11H,1,5-6H2,2-3H3,(H,12,13)/t7-,8+,9-/m1/s1
InChIKeyLUOSIMGHDYEOAY-HRDYMLBCSA-N
MW186.25 g/mol
LogP1.67
Rot. Bonds6

About (2S,3R,6S)-3-hydroxy-2,6-dimethyloct-7-enoic acid

(2S,3R,6S)-3-hydroxy-2,6-dimethyloct-7-enoic acid (PubChem CID 11788698) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (2S,3R,6S)-3-hydroxy-2,6-dimethyloct-7-enoic acid.

Molecular Properties

Compound Name(2S,3R,6S)-3-hydroxy-2,6-dimethyloct-7-enoic acid
PubChem CID11788698
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(2S,3R,6S)-3-hydroxy-2,6-dimethyloct-7-enoic acid
SMILESC=C[C@@H](C)CC[C@@H](O)[C@H](C)C(=O)O
InChIInChI=1S/C10H18O3/c1-4-7(2)5-6-9(11)8(3)10(12)13/h4,7-9,11H,1,5-6H2,2-3H3,(H,12,13)/t7-,8+,9-/m1/s1
InChIKeyLUOSIMGHDYEOAY-HRDYMLBCSA-N
XLogP1.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3R,6S)-3-hydroxy-2,6-dimethyloct-7-enoic acid 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

(3R,6R)-6-hydroxy-3-isopropenylheptanoate
CID 25201562
(3S,6R)-6-hydroxy-3-isopropenylheptanoate
CID 25245389
6-Hydroxy-3-isopropenylheptanoic acid
CID 4488499
2-(10-Undecenyl)malonic acid
CID 235119
6-Hydroxy-3-isopropenylheptanoate
CID 4488498
(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid
CID 45480618
(2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoate
CID 91972297
(2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid
CID 91972298
(2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid
CID 162892808
(E,2S,3R)-3-hydroxy-2-tetradecyloctadec-11-enoic acid
CID 163000852
(E,2R,3S)-3-hydroxy-2-[(E)-tetradec-7-enyl]octadec-11-enoic acid
CID 163193423
3-Hydroxy-7-octenoic acid
CID 129243

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-3-hydroxy-2,6-dimethyloct-7-enoic acid?
The IUPAC name of (2S,3R,6S)-3-hydroxy-2,6-dimethyloct-7-enoic acid (CID 11788698) is (2S,3R,6S)-3-hydroxy-2,6-dimethyloct-7-enoic acid.
What is the SMILES notation for (2S,3R,6S)-3-hydroxy-2,6-dimethyloct-7-enoic acid?
The canonical SMILES for (2S,3R,6S)-3-hydroxy-2,6-dimethyloct-7-enoic acid is C=C[C@@H](C)CC[C@@H](O)[C@H](C)C(=O)O.
What is the InChIKey of (2S,3R,6S)-3-hydroxy-2,6-dimethyloct-7-enoic acid?
The InChIKey is LUOSIMGHDYEOAY-HRDYMLBCSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-7(2)5-6-9(11)8(3)10(12)13/h4,7-9,11H,1,5-6H2,2-3H3,(H,12,13)/t7-,8+,9-/m1/s1.
What are the key properties of (2S,3R,6S)-3-hydroxy-2,6-dimethyloct-7-enoic acid?
(2S,3R,6S)-3-hydroxy-2,6-dimethyloct-7-enoic acid has a molecular weight of 186.25 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-3-hydroxy-2,6-dimethyloct-7-enoic acid is sourced from PubChem (CID 11788698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).