(4S,6S)-4,6-dimethyl-6-(3-methylphenyl)cyclohexene-1-carboxylic acid

C16H20O2 — CID 127025445

IUPAC(4S,6S)-4,6-dimethyl-6-(3-methylphenyl)cyclohexene-1-carboxylic acid
SMILESCc1cccc([C@]2(C)C[C@@H](C)CC=C2C(=O)O)c1
InChIInChI=1S/C16H20O2/c1-11-5-4-6-13(9-11)16(3)10-12(2)7-8-14(16)15(17)18/h4-6,8-9,12H,7,10H2,1-3H3,(H,17,18)/t12-,16-/m0/s1
InChIKeyPAPCRULUUVHSPF-LRDDRELGSA-N
MW244.33 g/mol
LogP3.69
Rot. Bonds2

About (4S,6S)-4,6-dimethyl-6-(3-methylphenyl)cyclohexene-1-carboxylic acid

(4S,6S)-4,6-dimethyl-6-(3-methylphenyl)cyclohexene-1-carboxylic acid (PubChem CID 127025445) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (4S,6S)-4,6-dimethyl-6-(3-methylphenyl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(4S,6S)-4,6-dimethyl-6-(3-methylphenyl)cyclohexene-1-carboxylic acid
PubChem CID127025445
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(4S,6S)-4,6-dimethyl-6-(3-methylphenyl)cyclohexene-1-carboxylic acid
SMILESCc1cccc([C@]2(C)C[C@@H](C)CC=C2C(=O)O)c1
InChIInChI=1S/C16H20O2/c1-11-5-4-6-13(9-11)16(3)10-12(2)7-8-14(16)15(17)18/h4-6,8-9,12H,7,10H2,1-3H3,(H,17,18)/t12-,16-/m0/s1
InChIKeyPAPCRULUUVHSPF-LRDDRELGSA-N
XLogP3.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4,6-dimethyl-6-(3-methylphenyl)cyclohexene-1-carboxylic acid?
The IUPAC name of (4S,6S)-4,6-dimethyl-6-(3-methylphenyl)cyclohexene-1-carboxylic acid (CID 127025445) is (4S,6S)-4,6-dimethyl-6-(3-methylphenyl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (4S,6S)-4,6-dimethyl-6-(3-methylphenyl)cyclohexene-1-carboxylic acid?
The canonical SMILES for (4S,6S)-4,6-dimethyl-6-(3-methylphenyl)cyclohexene-1-carboxylic acid is Cc1cccc([C@]2(C)C[C@@H](C)CC=C2C(=O)O)c1.
What is the InChIKey of (4S,6S)-4,6-dimethyl-6-(3-methylphenyl)cyclohexene-1-carboxylic acid?
The InChIKey is PAPCRULUUVHSPF-LRDDRELGSA-N. The full InChI is InChI=1S/C16H20O2/c1-11-5-4-6-13(9-11)16(3)10-12(2)7-8-14(16)15(17)18/h4-6,8-9,12H,7,10H2,1-3H3,(H,17,18)/t12-,16-/m0/s1.
What are the key properties of (4S,6S)-4,6-dimethyl-6-(3-methylphenyl)cyclohexene-1-carboxylic acid?
(4S,6S)-4,6-dimethyl-6-(3-methylphenyl)cyclohexene-1-carboxylic acid has a molecular weight of 244.33 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4,6-dimethyl-6-(3-methylphenyl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 127025445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).