2-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetic acid

C12H20O3 — CID 15541901

IUPAC2-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetic acid
SMILESCC(C)=C1CC[C@@H](C)C[C@]1(O)CC(=O)O
InChIInChI=1S/C12H20O3/c1-8(2)10-5-4-9(3)6-12(10,15)7-11(13)14/h9,15H,4-7H2,1-3H3,(H,13,14)/t9-,12+/m1/s1
InChIKeyPEJNNBXBMPVRPA-SKDRFNHKSA-N
MW212.29 g/mol
LogP2.35
Rot. Bonds2

About 2-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetic acid

2-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetic acid (PubChem CID 15541901) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetic acid
PubChem CID15541901
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetic acid
SMILESCC(C)=C1CC[C@@H](C)C[C@]1(O)CC(=O)O
InChIInChI=1S/C12H20O3/c1-8(2)10-5-4-9(3)6-12(10,15)7-11(13)14/h9,15H,4-7H2,1-3H3,(H,13,14)/t9-,12+/m1/s1
InChIKeyPEJNNBXBMPVRPA-SKDRFNHKSA-N
XLogP2.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.35
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

1-[(1R,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]ethanone
CID 135014157
1-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]ethanone
CID 135040615
2-[(1S,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid
CID 44315583
2-[(1R,3S)-1-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]cyclohexyl]acetic acid
CID 44366265
Ethyl 2,2-difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate
CID 66038828
2,2-Difluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid
CID 66040029
2-Fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid
CID 79366980
Ethyl 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate
CID 79367099
4-Methyl-6-oxo-2-propan-2-ylcyclohexene-1-carboxylic acid
CID 19982751
2-[3-(2,6-Dimethylheptyl)-1-hydroxycyclopent-2-en-1-yl]acetic acid
CID 21399062
methyl 2-[(5S)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate
CID 59968764
2-(1-Hydroxycyclohex-2-en-1-yl)butanoic acid
CID 66037878

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetic acid?
The IUPAC name of 2-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetic acid (CID 15541901) is 2-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetic acid is CC(C)=C1CC[C@@H](C)C[C@]1(O)CC(=O)O.
What is the InChIKey of 2-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetic acid?
The InChIKey is PEJNNBXBMPVRPA-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(2)10-5-4-9(3)6-12(10,15)7-11(13)14/h9,15H,4-7H2,1-3H3,(H,13,14)/t9-,12+/m1/s1.
What are the key properties of 2-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetic acid?
2-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetic acid has a molecular weight of 212.29 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl]acetic acid is sourced from PubChem (CID 15541901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).