cis-methyl (1S,2R)-3,3-dimethyl-2-(2-phenylmethoxyethyl)cyclohexane-1-carboxylate

C19H28O3 — CID 11426684

IUPACcis-methyl (1S,2R)-3,3-dimethyl-2-(2-phenylmethoxyethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC(C)(C)[C@@H]1CCOCc1ccccc1
InChIInChI=1S/C19H28O3/c1-19(2)12-7-10-16(18(20)21-3)17(19)11-13-22-14-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3/t16-,17+/m0/s1
InChIKeyANSYVLAATJFIPP-DLBZAZTESA-N
MW304.43 g/mol
LogP4.21
Rot. Bonds6

About cis-methyl (1S,2R)-3,3-dimethyl-2-(2-phenylmethoxyethyl)cyclohexane-1-carboxylate

cis-methyl (1S,2R)-3,3-dimethyl-2-(2-phenylmethoxyethyl)cyclohexane-1-carboxylate (PubChem CID 11426684) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is cis-methyl (1S,2R)-3,3-dimethyl-2-(2-phenylmethoxyethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-3,3-dimethyl-2-(2-phenylmethoxyethyl)cyclohexane-1-carboxylate
PubChem CID11426684
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Namecis-methyl (1S,2R)-3,3-dimethyl-2-(2-phenylmethoxyethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC(C)(C)[C@@H]1CCOCc1ccccc1
InChIInChI=1S/C19H28O3/c1-19(2)12-7-10-16(18(20)21-3)17(19)11-13-22-14-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3/t16-,17+/m0/s1
InChIKeyANSYVLAATJFIPP-DLBZAZTESA-N
XLogP4.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-3,3-dimethyl-2-(2-phenylmethoxyethyl)cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-3,3-dimethyl-2-(2-phenylmethoxyethyl)cyclohexane-1-carboxylate (CID 11426684) is cis-methyl (1S,2R)-3,3-dimethyl-2-(2-phenylmethoxyethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-3,3-dimethyl-2-(2-phenylmethoxyethyl)cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-3,3-dimethyl-2-(2-phenylmethoxyethyl)cyclohexane-1-carboxylate is COC(=O)[C@H]1CCCC(C)(C)[C@@H]1CCOCc1ccccc1.
What is the InChIKey of cis-methyl (1S,2R)-3,3-dimethyl-2-(2-phenylmethoxyethyl)cyclohexane-1-carboxylate?
The InChIKey is ANSYVLAATJFIPP-DLBZAZTESA-N. The full InChI is InChI=1S/C19H28O3/c1-19(2)12-7-10-16(18(20)21-3)17(19)11-13-22-14-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of cis-methyl (1S,2R)-3,3-dimethyl-2-(2-phenylmethoxyethyl)cyclohexane-1-carboxylate?
cis-methyl (1S,2R)-3,3-dimethyl-2-(2-phenylmethoxyethyl)cyclohexane-1-carboxylate has a molecular weight of 304.43 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-3,3-dimethyl-2-(2-phenylmethoxyethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 11426684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).