[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3,5-bis(ethenyl)benzoate

C21H30O6 — CID 132965727

IUPAC[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3,5-bis(ethenyl)benzoate
SMILESC=Cc1cc(C=C)cc(C(=O)O[C@@H](C)COCCOCCOCCOC)c1
InChIInChI=1S/C21H30O6/c1-5-18-13-19(6-2)15-20(14-18)21(22)27-17(3)16-26-12-11-25-10-9-24-8-7-23-4/h5-6,13-15,17H,1-2,7-12,16H2,3-4H3/t17-/m0/s1
InChIKeyNETBCORMALRPKY-KRWDZBQOSA-N
MW378.47 g/mol
LogP3.21
Rot. Bonds15

About [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3,5-bis(ethenyl)benzoate

[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3,5-bis(ethenyl)benzoate (PubChem CID 132965727) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3,5-bis(ethenyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3,5-bis(ethenyl)benzoate
PubChem CID132965727
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3,5-bis(ethenyl)benzoate
SMILESC=Cc1cc(C=C)cc(C(=O)O[C@@H](C)COCCOCCOCCOC)c1
InChIInChI=1S/C21H30O6/c1-5-18-13-19(6-2)15-20(14-18)21(22)27-17(3)16-26-12-11-25-10-9-24-8-7-23-4/h5-6,13-15,17H,1-2,7-12,16H2,3-4H3/t17-/m0/s1
InChIKeyNETBCORMALRPKY-KRWDZBQOSA-N
XLogP3.21
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-bromo-5-[[3-bromo-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate
CID 122208566
[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-ethynyl-5-[[3-ethynyl-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate
CID 122208567
methyl 3-ethenyl-5-ethylbenzoate
CID 118269406
1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate
CID 82830079
1-propoxypropan-2-yl 3,5-dinitrobenzoate
CID 139608518
2-methoxyethoxymethyl 4-ethenylbenzoate
CID 138732599
[(4R)-4-(4-ethenylbenzoyl)oxypentyl] 4-ethenylbenzoate
CID 101015957
1-ethoxypropan-2-yl acetate;1-methoxy-2-(2-methoxyethoxy)ethane
CID 158068416
1-methoxypropan-2-yl 3-iodobenzoate
CID 71145343
1-methoxypropan-2-yl 4-tert-butylbenzoate
CID 90150933
[(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate
CID 95931923
2-methoxyethyl 4-ethenylbenzoate
CID 58960727

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3,5-bis(ethenyl)benzoate?
The IUPAC name of [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3,5-bis(ethenyl)benzoate (CID 132965727) is [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3,5-bis(ethenyl)benzoate.
What is the SMILES notation for [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3,5-bis(ethenyl)benzoate?
The canonical SMILES for [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3,5-bis(ethenyl)benzoate is C=Cc1cc(C=C)cc(C(=O)O[C@@H](C)COCCOCCOCCOC)c1.
What is the InChIKey of [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3,5-bis(ethenyl)benzoate?
The InChIKey is NETBCORMALRPKY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30O6/c1-5-18-13-19(6-2)15-20(14-18)21(22)27-17(3)16-26-12-11-25-10-9-24-8-7-23-4/h5-6,13-15,17H,1-2,7-12,16H2,3-4H3/t17-/m0/s1.
What are the key properties of [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3,5-bis(ethenyl)benzoate?
[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3,5-bis(ethenyl)benzoate has a molecular weight of 378.47 g/mol, XLogP of 3.21, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3,5-bis(ethenyl)benzoate is sourced from PubChem (CID 132965727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).