[(1S,2R)-2-[2-(methoxymethoxy)phenyl]cyclohexyl] hexanoate

C20H30O4 — CID 57005677

IUPAC[(1S,2R)-2-[2-(methoxymethoxy)phenyl]cyclohexyl] hexanoate
SMILESCCCCCC(=O)O[C@H]1CCCC[C@@H]1c1ccccc1OCOC
InChIInChI=1S/C20H30O4/c1-3-4-5-14-20(21)24-19-13-9-7-11-17(19)16-10-6-8-12-18(16)23-15-22-2/h6,8,10,12,17,19H,3-5,7,9,11,13-15H2,1-2H3/t17-,19+/m1/s1
InChIKeyCZKYONVRGZBWRG-MJGOQNOKSA-N
MW334.46 g/mol
LogP4.82
Rot. Bonds9

About [(1S,2R)-2-[2-(methoxymethoxy)phenyl]cyclohexyl] hexanoate

[(1S,2R)-2-[2-(methoxymethoxy)phenyl]cyclohexyl] hexanoate (PubChem CID 57005677) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is [(1S,2R)-2-[2-(methoxymethoxy)phenyl]cyclohexyl] hexanoate.

Molecular Properties

Compound Name[(1S,2R)-2-[2-(methoxymethoxy)phenyl]cyclohexyl] hexanoate
PubChem CID57005677
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name[(1S,2R)-2-[2-(methoxymethoxy)phenyl]cyclohexyl] hexanoate
SMILESCCCCCC(=O)O[C@H]1CCCC[C@@H]1c1ccccc1OCOC
InChIInChI=1S/C20H30O4/c1-3-4-5-14-20(21)24-19-13-9-7-11-17(19)16-10-6-8-12-18(16)23-15-22-2/h6,8,10,12,17,19H,3-5,7,9,11,13-15H2,1-2H3/t17-,19+/m1/s1
InChIKeyCZKYONVRGZBWRG-MJGOQNOKSA-N
XLogP4.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R)-2-(2-butoxyphenyl)cyclohexyl] hexanoate
CID 57282883
[(1R,2S)-2-(2-butoxyphenyl)cyclohexyl] dodecanoate
CID 54319195
[2-[2-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate
CID 139617628
[(1R,2S)-2-(2-butan-2-yloxyphenyl)cyclohexyl] hexanoate
CID 54040919
[2-(4-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 76510080
[(1R,2S)-2-(4-ethoxyphenyl)cyclohexyl] dodecanoate
CID 54392313
[(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate
CID 57244676
[2-[4-(cyclohexylmethoxy)phenyl]cyclohexyl] hexanoate
CID 139617646
[(1R,2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclohexyl] propanoate
CID 54035639
[(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate
CID 54283260
(2-methoxycyclohexyl) hexanoate
CID 78887524
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[2-(methoxymethoxy)phenyl]cyclohexyl] hexanoate?
The IUPAC name of [(1S,2R)-2-[2-(methoxymethoxy)phenyl]cyclohexyl] hexanoate (CID 57005677) is [(1S,2R)-2-[2-(methoxymethoxy)phenyl]cyclohexyl] hexanoate.
What is the SMILES notation for [(1S,2R)-2-[2-(methoxymethoxy)phenyl]cyclohexyl] hexanoate?
The canonical SMILES for [(1S,2R)-2-[2-(methoxymethoxy)phenyl]cyclohexyl] hexanoate is CCCCCC(=O)O[C@H]1CCCC[C@@H]1c1ccccc1OCOC.
What is the InChIKey of [(1S,2R)-2-[2-(methoxymethoxy)phenyl]cyclohexyl] hexanoate?
The InChIKey is CZKYONVRGZBWRG-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H30O4/c1-3-4-5-14-20(21)24-19-13-9-7-11-17(19)16-10-6-8-12-18(16)23-15-22-2/h6,8,10,12,17,19H,3-5,7,9,11,13-15H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of [(1S,2R)-2-[2-(methoxymethoxy)phenyl]cyclohexyl] hexanoate?
[(1S,2R)-2-[2-(methoxymethoxy)phenyl]cyclohexyl] hexanoate has a molecular weight of 334.46 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[2-(methoxymethoxy)phenyl]cyclohexyl] hexanoate is sourced from PubChem (CID 57005677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).