(1S,6S)-4-methyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid

C9H11F3O2 — CID 134992321

IUPAC(1S,6S)-4-methyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC[C@H](C(=O)O)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C9H11F3O2/c1-5-2-3-6(8(13)14)7(4-5)9(10,11)12/h2,6-7H,3-4H2,1H3,(H,13,14)/t6-,7-/m0/s1
InChIKeyZAVRRLKEBYUTEC-BQBZGAKWSA-N
MW208.18 g/mol
LogP2.61
Rot. Bonds1

About (1S,6S)-4-methyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid

(1S,6S)-4-methyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 134992321) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is (1S,6S)-4-methyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-4-methyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID134992321
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Name(1S,6S)-4-methyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC[C@H](C(=O)O)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C9H11F3O2/c1-5-2-3-6(8(13)14)7(4-5)9(10,11)12/h2,6-7H,3-4H2,1H3,(H,13,14)/t6-,7-/m0/s1
InChIKeyZAVRRLKEBYUTEC-BQBZGAKWSA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Citronellic acid
CID 10402
4-Methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 263032
(R)-(+)-citronellic acid
CID 6999957
3,5-Dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 219945
(S)-(-)-Citronellic acid
CID 6999955
4-Methyl-3-cyclohexene-1-carboxylic Acid
CID 20350
(E)-3,7,11-trimethyl-6,10-dodecadienoic acid
CID 10105638
2-Butyl-5,6,6,7,7,8,8,8-octafluorooct-4-enoic acid
CID 71429348
3S,7,11-Trimethyl-6,10-dodecadienoic acid
CID 44256497
2-[(1S,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]acetic acid
CID 21603107
beta,4-Dimethylcyclohex-3-ene-1-propionic acid
CID 6454955
1,4-Dimethylcyclohex-3-ene-1-carboxylic acid
CID 12547637

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-4-methyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-4-methyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid (CID 134992321) is (1S,6S)-4-methyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-4-methyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-4-methyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid is CC1=CC[C@H](C(=O)O)[C@@H](C(F)(F)F)C1.
What is the InChIKey of (1S,6S)-4-methyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZAVRRLKEBYUTEC-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H11F3O2/c1-5-2-3-6(8(13)14)7(4-5)9(10,11)12/h2,6-7H,3-4H2,1H3,(H,13,14)/t6-,7-/m0/s1.
What are the key properties of (1S,6S)-4-methyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-4-methyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 208.18 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-4-methyl-6-(trifluoromethyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 134992321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).