(2-hydroxy-2-phenylethyl) (2S)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxylate

C20H28O3 — CID 145159361

IUPAC(2-hydroxy-2-phenylethyl) (2S)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxylate
SMILESC=C(C)[C@H]1CCC(C)(C)CC1C(=O)OCC(O)c1ccccc1
InChIInChI=1S/C20H28O3/c1-14(2)16-10-11-20(3,4)12-17(16)19(22)23-13-18(21)15-8-6-5-7-9-15/h5-9,16-18,21H,1,10-13H2,2-4H3/t16-,17?,18?/m1/s1
InChIKeyKIEBDPGTBAFTBA-WWDZGPRUSA-N
MW316.44 g/mol
LogP4.28
Rot. Bonds5

About (2-hydroxy-2-phenylethyl) (2S)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxylate

(2-hydroxy-2-phenylethyl) (2S)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxylate (PubChem CID 145159361) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (2-hydroxy-2-phenylethyl) (2S)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-hydroxy-2-phenylethyl) (2S)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxylate
PubChem CID145159361
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(2-hydroxy-2-phenylethyl) (2S)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxylate
SMILESC=C(C)[C@H]1CCC(C)(C)CC1C(=O)OCC(O)c1ccccc1
InChIInChI=1S/C20H28O3/c1-14(2)16-10-11-20(3,4)12-17(16)19(22)23-13-18(21)15-8-6-5-7-9-15/h5-9,16-18,21H,1,10-13H2,2-4H3/t16-,17?,18?/m1/s1
InChIKeyKIEBDPGTBAFTBA-WWDZGPRUSA-N
XLogP4.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-hydroxy-2-phenylethyl) (2S)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxylate with MolForge

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Related Compounds

trans-(2-hydroxy-2-phenylethyl) (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate
CID 138572011
trans-[(2S)-2-hydroxy-2-phenylethyl] (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate
CID 138572158
[(2R)-2-hydroxy-2-phenylethyl] propanoate
CID 10442612
ethyl 2-[(3,3-dimethylcyclopentyl)amino]-2-phenylacetate
CID 103882376
methyl 4-(2-hydroxy-2-phenylethoxy)cyclohexane-1-carboxylate
CID 114450819
(3S)-3-amino-N-(2-hydroxy-2-phenylethyl)-5,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 163530533
methyl 4-[(5,5-dimethyl-2-prop-1-en-2-ylcyclohexanecarbonyl)amino]-3-methylbenzoate
CID 122582512
methyl 1-(2-hydroxy-2-phenylethyl)piperidine-4-carboxylate
CID 60632376
(2R)-2-(4,4-dimethylcyclohexyl)-2-phenylethanamine
CID 121454644
methyl 2-[(2R)-5,5-dimethyl-2-(phenylselanylmethyl)piperidin-1-ium-1-yl]-2-phenylacetate
CID 102320488
ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661
(2S)-2-[(4,4-dimethylcyclohexyl)methylamino]-2-phenylacetic acid
CID 120511851

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-phenylethyl) (2S)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxylate?
The IUPAC name of (2-hydroxy-2-phenylethyl) (2S)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxylate (CID 145159361) is (2-hydroxy-2-phenylethyl) (2S)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for (2-hydroxy-2-phenylethyl) (2S)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for (2-hydroxy-2-phenylethyl) (2S)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxylate is C=C(C)[C@H]1CCC(C)(C)CC1C(=O)OCC(O)c1ccccc1.
What is the InChIKey of (2-hydroxy-2-phenylethyl) (2S)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxylate?
The InChIKey is KIEBDPGTBAFTBA-WWDZGPRUSA-N. The full InChI is InChI=1S/C20H28O3/c1-14(2)16-10-11-20(3,4)12-17(16)19(22)23-13-18(21)15-8-6-5-7-9-15/h5-9,16-18,21H,1,10-13H2,2-4H3/t16-,17?,18?/m1/s1.
What are the key properties of (2-hydroxy-2-phenylethyl) (2S)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxylate?
(2-hydroxy-2-phenylethyl) (2S)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-phenylethyl) (2S)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 145159361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).