(1R,5S,6S)-5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid

C16H20O2 — CID 76961804

IUPAC(1R,5S,6S)-5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid
SMILESCC[C@@H]1C(c2ccccc2)=CC[C@@H](C(=O)O)[C@H]1C
InChIInChI=1S/C16H20O2/c1-3-13-11(2)14(16(17)18)9-10-15(13)12-7-5-4-6-8-12/h4-8,10-11,13-14H,3,9H2,1-2H3,(H,17,18)/t11-,13-,14+/m0/s1
InChIKeyCLMFEXDZPBGYQQ-FPMFFAJLSA-N
MW244.33 g/mol
LogP3.84
Rot. Bonds3

About (1R,5S,6S)-5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid

(1R,5S,6S)-5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid (PubChem CID 76961804) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (1R,5S,6S)-5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,6S)-5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid
PubChem CID76961804
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(1R,5S,6S)-5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid
SMILESCC[C@@H]1C(c2ccccc2)=CC[C@@H](C(=O)O)[C@H]1C
InChIInChI=1S/C16H20O2/c1-3-13-11(2)14(16(17)18)9-10-15(13)12-7-5-4-6-8-12/h4-8,10-11,13-14H,3,9H2,1-2H3,(H,17,18)/t11-,13-,14+/m0/s1
InChIKeyCLMFEXDZPBGYQQ-FPMFFAJLSA-N
XLogP3.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-ethyl-4-(4-methoxyphenyl)-6-methylcyclohex-3-ene-1-carboxylic acid
CID 24973011
(1R,5S,6R,7R)-5,6,7-trimethyl-4-phenylcyclohept-3-en-1-ol
CID 130290357
(4-methylcyclobuten-1-yl)benzene
CID 173414108
2-phenylcyclobut-2-ene-1-carbonyl chloride
CID 141041006
sulfur dioxide;(4R,5S,6S,7S)-4,5,6,7-tetramethyl-1-phenylcycloheptene
CID 159799333
(1R,2R,6S,7S)-2,7-dimethyl-3-phenyl-6-triethylsilyloxycyclohept-3-en-1-ol
CID 162464129
(1R,2R,7R)-2,7-dimethyl-3-phenyl-6-triethylsilyloxycyclohept-3-en-1-ol
CID 174109430
1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 13361997
(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid
CID 54044959
(2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 17036709
(1R,5R)-2,6-diphenylbicyclo[3.3.2]deca-2,6-diene
CID 102399204
(4-hydroperoxycyclobuten-1-yl)benzene
CID 71399609

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,5S,6S)-5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid (CID 76961804) is (1R,5S,6S)-5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,5S,6S)-5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,5S,6S)-5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid is CC[C@@H]1C(c2ccccc2)=CC[C@@H](C(=O)O)[C@H]1C.
What is the InChIKey of (1R,5S,6S)-5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is CLMFEXDZPBGYQQ-FPMFFAJLSA-N. The full InChI is InChI=1S/C16H20O2/c1-3-13-11(2)14(16(17)18)9-10-15(13)12-7-5-4-6-8-12/h4-8,10-11,13-14H,3,9H2,1-2H3,(H,17,18)/t11-,13-,14+/m0/s1.
What are the key properties of (1R,5S,6S)-5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid?
(1R,5S,6S)-5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 244.33 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 76961804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).