2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid

C12H19FO3 — CID 79366980

IUPAC2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid
SMILESCC(C)=C1CCC(C)CC1(O)C(F)C(=O)O
InChIInChI=1S/C12H19FO3/c1-7(2)9-5-4-8(3)6-12(9,16)10(13)11(14)15/h8,10,16H,4-6H2,1-3H3,(H,14,15)
InChIKeyVWVSKRQIDCLDIG-UHFFFAOYSA-N
MW230.28 g/mol
LogP2.30
Rot. Bonds2

About 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid

2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid (PubChem CID 79366980) has the molecular formula C12H19FO3 and a molecular weight of 230.28 g/mol. Its IUPAC name is 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid
PubChem CID79366980
Molecular FormulaC12H19FO3
Molecular Weight230.28 g/mol
Exact Mass230.13
IUPAC Name2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid
SMILESCC(C)=C1CCC(C)CC1(O)C(F)C(=O)O
InChIInChI=1S/C12H19FO3/c1-7(2)9-5-4-8(3)6-12(9,16)10(13)11(14)15/h8,10,16H,4-6H2,1-3H3,(H,14,15)
InChIKeyVWVSKRQIDCLDIG-UHFFFAOYSA-N
XLogP2.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid?
The IUPAC name of 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid (CID 79366980) is 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid.
What is the SMILES notation for 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid?
The canonical SMILES for 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid is CC(C)=C1CCC(C)CC1(O)C(F)C(=O)O.
What is the InChIKey of 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid?
The InChIKey is VWVSKRQIDCLDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO3/c1-7(2)9-5-4-8(3)6-12(9,16)10(13)11(14)15/h8,10,16H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid?
2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid has a molecular weight of 230.28 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetic acid is sourced from PubChem (CID 79366980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).