cis-methyl (1R,2S)-2-[2-[4-(2-ethylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate

C23H36O3 — CID 143689325

IUPACcis-methyl (1R,2S)-2-[2-[4-(2-ethylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate
SMILESCCCC(CC)Cc1ccc(OCC[C@@H]2CCCC[C@H]2C(=O)OC)cc1
InChIInChI=1S/C23H36O3/c1-4-8-18(5-2)17-19-11-13-21(14-12-19)26-16-15-20-9-6-7-10-22(20)23(24)25-3/h11-14,18,20,22H,4-10,15-17H2,1-3H3/t18?,20-,22+/m0/s1
InChIKeyCAEAOKJKRDZOMB-DMYVWATESA-N
MW360.54 g/mol
LogP5.80
Rot. Bonds10

About cis-methyl (1R,2S)-2-[2-[4-(2-ethylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate

cis-methyl (1R,2S)-2-[2-[4-(2-ethylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate (PubChem CID 143689325) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[2-[4-(2-ethylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[2-[4-(2-ethylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate
PubChem CID143689325
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Namecis-methyl (1R,2S)-2-[2-[4-(2-ethylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate
SMILESCCCC(CC)Cc1ccc(OCC[C@@H]2CCCC[C@H]2C(=O)OC)cc1
InChIInChI=1S/C23H36O3/c1-4-8-18(5-2)17-19-11-13-21(14-12-19)26-16-15-20-9-6-7-10-22(20)23(24)25-3/h11-14,18,20,22H,4-10,15-17H2,1-3H3/t18?,20-,22+/m0/s1
InChIKeyCAEAOKJKRDZOMB-DMYVWATESA-N
XLogP5.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[2-[4-(2-ethylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[2-[4-(2-ethylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate (CID 143689325) is cis-methyl (1R,2S)-2-[2-[4-(2-ethylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[2-[4-(2-ethylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[2-[4-(2-ethylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate is CCCC(CC)Cc1ccc(OCC[C@@H]2CCCC[C@H]2C(=O)OC)cc1.
What is the InChIKey of cis-methyl (1R,2S)-2-[2-[4-(2-ethylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate?
The InChIKey is CAEAOKJKRDZOMB-DMYVWATESA-N. The full InChI is InChI=1S/C23H36O3/c1-4-8-18(5-2)17-19-11-13-21(14-12-19)26-16-15-20-9-6-7-10-22(20)23(24)25-3/h11-14,18,20,22H,4-10,15-17H2,1-3H3/t18?,20-,22+/m0/s1.
What are the key properties of cis-methyl (1R,2S)-2-[2-[4-(2-ethylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate?
cis-methyl (1R,2S)-2-[2-[4-(2-ethylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate has a molecular weight of 360.54 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[2-[4-(2-ethylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 143689325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).