(2R)-2-methyl-2-[(1S)-1-methylcyclohex-2-en-1-yl]-3-phenylpropanoic acid

C17H22O2 — CID 135040355

IUPAC(2R)-2-methyl-2-[(1S)-1-methylcyclohex-2-en-1-yl]-3-phenylpropanoic acid
SMILESC[C@](Cc1ccccc1)(C(=O)O)[C@]1(C)C=CCCC1
InChIInChI=1S/C17H22O2/c1-16(11-7-4-8-12-16)17(2,15(18)19)13-14-9-5-3-6-10-14/h3,5-7,9-11H,4,8,12-13H2,1-2H3,(H,18,19)/t16-,17+/m1/s1
InChIKeyRRNWMTJGGOURSA-SJORKVTESA-N
MW258.36 g/mol
LogP4.07
Rot. Bonds4

About (2R)-2-methyl-2-[(1S)-1-methylcyclohex-2-en-1-yl]-3-phenylpropanoic acid

(2R)-2-methyl-2-[(1S)-1-methylcyclohex-2-en-1-yl]-3-phenylpropanoic acid (PubChem CID 135040355) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2R)-2-methyl-2-[(1S)-1-methylcyclohex-2-en-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-2-[(1S)-1-methylcyclohex-2-en-1-yl]-3-phenylpropanoic acid
PubChem CID135040355
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(2R)-2-methyl-2-[(1S)-1-methylcyclohex-2-en-1-yl]-3-phenylpropanoic acid
SMILESC[C@](Cc1ccccc1)(C(=O)O)[C@]1(C)C=CCCC1
InChIInChI=1S/C17H22O2/c1-16(11-7-4-8-12-16)17(2,15(18)19)13-14-9-5-3-6-10-14/h3,5-7,9-11H,4,8,12-13H2,1-2H3,(H,18,19)/t16-,17+/m1/s1
InChIKeyRRNWMTJGGOURSA-SJORKVTESA-N
XLogP4.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.07
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

1-phenylmethoxycyclohex-2-ene-1-carboxylic acid
CID 150519089
2-(cyclopropylamino)-2-methyl-3-phenylpropanoic acid
CID 114988664
(2S)-2-(hydroxyamino)-2-methyl-3-phenylpropanoic acid
CID 88787436
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
(2S)-2-methyl-2-(methylamino)-3-phenylpropanoic acid;hydrochloride
CID 66988599
2-acetylsulfanyl-2-methyl-3-phenylpropanoic acid
CID 19764761
1-amino-N-(2,2-dimethyl-3-phenylpropyl)cyclopentane-1-carboxamide
CID 119329656
2-dimethylsilyl-2-methyl-3-phenylpropanoic acid
CID 150192897
4,4-dichloro-2,2-dimethyl-1-phenylpentan-3-one
CID 15444576
(2R)-2-amino-2-chloro-3-phenylpropanoic acid
CID 21116120
2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
CID 114992406

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-2-[(1S)-1-methylcyclohex-2-en-1-yl]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-methyl-2-[(1S)-1-methylcyclohex-2-en-1-yl]-3-phenylpropanoic acid (CID 135040355) is (2R)-2-methyl-2-[(1S)-1-methylcyclohex-2-en-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-methyl-2-[(1S)-1-methylcyclohex-2-en-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-methyl-2-[(1S)-1-methylcyclohex-2-en-1-yl]-3-phenylpropanoic acid is C[C@](Cc1ccccc1)(C(=O)O)[C@]1(C)C=CCCC1.
What is the InChIKey of (2R)-2-methyl-2-[(1S)-1-methylcyclohex-2-en-1-yl]-3-phenylpropanoic acid?
The InChIKey is RRNWMTJGGOURSA-SJORKVTESA-N. The full InChI is InChI=1S/C17H22O2/c1-16(11-7-4-8-12-16)17(2,15(18)19)13-14-9-5-3-6-10-14/h3,5-7,9-11H,4,8,12-13H2,1-2H3,(H,18,19)/t16-,17+/m1/s1.
What are the key properties of (2R)-2-methyl-2-[(1S)-1-methylcyclohex-2-en-1-yl]-3-phenylpropanoic acid?
(2R)-2-methyl-2-[(1S)-1-methylcyclohex-2-en-1-yl]-3-phenylpropanoic acid has a molecular weight of 258.36 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-2-[(1S)-1-methylcyclohex-2-en-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 135040355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).