2-[(1S,2S,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetic acid

C12H20O3 — CID 13030453

IUPAC2-[(1S,2S,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetic acid
SMILESC=C[C@]1(C)CCC[C@](C)(O)[C@H]1CC(=O)O
InChIInChI=1S/C12H20O3/c1-4-11(2)6-5-7-12(3,15)9(11)8-10(13)14/h4,9,15H,1,5-8H2,2-3H3,(H,13,14)/t9-,11+,12-/m0/s1
InChIKeyMKKFTMMPINDCQH-WCQGTBRESA-N
MW212.29 g/mol
LogP2.20
Rot. Bonds3

About 2-[(1S,2S,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetic acid

2-[(1S,2S,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetic acid (PubChem CID 13030453) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-[(1S,2S,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetic acid
PubChem CID13030453
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-[(1S,2S,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetic acid
SMILESC=C[C@]1(C)CCC[C@](C)(O)[C@H]1CC(=O)O
InChIInChI=1S/C12H20O3/c1-4-11(2)6-5-7-12(3,15)9(11)8-10(13)14/h4,9,15H,1,5-8H2,2-3H3,(H,13,14)/t9-,11+,12-/m0/s1
InChIKeyMKKFTMMPINDCQH-WCQGTBRESA-N
XLogP2.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.20
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

Epianastrephin
CID 10856363
Anastrephin
CID 10976370
(3aR,4R,7aR)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
CID 10878037
4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
CID 538062
(4R,7aS)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
CID 13030458
2-[(1S,2R,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetic acid
CID 13030452
2-Ethenyl-1-methylcyclohexane-1-carboxylic acid
CID 54242958
(3aR,4S,7aR)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
CID 10899515
1,5-Dimethyl-2-vinylcyclohexanecarboxylic acid
CID 586213
(4S,7aS)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
CID 13030459
(3aS,4R,7aR)-4-ethenyl-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
CID 13030460
2-(1-Methyl-2-oxocyclohexyl)pent-4-enoic acid
CID 20549594

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetic acid?
The IUPAC name of 2-[(1S,2S,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetic acid (CID 13030453) is 2-[(1S,2S,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S,2S,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetic acid is C=C[C@]1(C)CCC[C@](C)(O)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1S,2S,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetic acid?
The InChIKey is MKKFTMMPINDCQH-WCQGTBRESA-N. The full InChI is InChI=1S/C12H20O3/c1-4-11(2)6-5-7-12(3,15)9(11)8-10(13)14/h4,9,15H,1,5-8H2,2-3H3,(H,13,14)/t9-,11+,12-/m0/s1.
What are the key properties of 2-[(1S,2S,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetic acid?
2-[(1S,2S,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetic acid has a molecular weight of 212.29 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,6S)-2-ethenyl-6-hydroxy-2,6-dimethylcyclohexyl]acetic acid is sourced from PubChem (CID 13030453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).