2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate

C19H28O2 — CID 129275689

IUPAC2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)OCCc1ccccc1
InChIInChI=1S/C19H28O2/c1-14(2)17-10-9-15(3)13-18(17)19(20)21-12-11-16-7-5-4-6-8-16/h4-8,14-15,17-18H,9-13H2,1-3H3/t15-,17+,18-/m1/s1
InChIKeyAEGCAQOQTSNDFV-BPQIPLTHSA-N
MW288.43 g/mol
LogP4.48
Rot. Bonds5

About 2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate

2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 129275689) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
PubChem CID129275689
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)OCCc1ccccc1
InChIInChI=1S/C19H28O2/c1-14(2)17-10-9-15(3)13-18(17)19(20)21-12-11-16-7-5-4-6-8-16/h4-8,14-15,17-18H,9-13H2,1-3H3/t15-,17+,18-/m1/s1
InChIKeyAEGCAQOQTSNDFV-BPQIPLTHSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

phenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 73053416
5-methyl-N-(2-phenylethyl)-2-propan-2-ylcyclohexane-1-carboxamide
CID 68625601
2-(2-hydroxyethoxy)ethyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 21426272
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079958
[(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 129275677
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;ethane
CID 91604695
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyano-4-phenylbutanoate
CID 11067402
2,3-dihydroxypropyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate;2-hydroxyethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 159165729
N-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 169225329
4-[4-[2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]phenyl]butanamide
CID 58384227
5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461
bis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate
CID 139845096

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of 2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate (CID 129275689) is 2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for 2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for 2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is AEGCAQOQTSNDFV-BPQIPLTHSA-N. The full InChI is InChI=1S/C19H28O2/c1-14(2)17-10-9-15(3)13-18(17)19(20)21-12-11-16-7-5-4-6-8-16/h4-8,14-15,17-18H,9-13H2,1-3H3/t15-,17+,18-/m1/s1.
What are the key properties of 2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 288.43 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 129275689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).