[3-(ethoxycarbonyloxymethoxy)-2-(3-methylphenyl)-5-propylphenoxy]methyl ethyl carbonate

C24H30O8 — CID 155461348

IUPAC[3-(ethoxycarbonyloxymethoxy)-2-(3-methylphenyl)-5-propylphenoxy]methyl ethyl carbonate
SMILESCCCc1cc(OCOC(=O)OCC)c(-c2cccc(C)c2)c(OCOC(=O)OCC)c1
InChIInChI=1S/C24H30O8/c1-5-9-18-13-20(29-15-31-23(25)27-6-2)22(19-11-8-10-17(4)12-19)21(14-18)30-16-32-24(26)28-7-3/h8,10-14H,5-7,9,15-16H2,1-4H3
InChIKeyJQDGPGQLGBIHOK-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.63
Rot. Bonds11

About [3-(ethoxycarbonyloxymethoxy)-2-(3-methylphenyl)-5-propylphenoxy]methyl ethyl carbonate

[3-(ethoxycarbonyloxymethoxy)-2-(3-methylphenyl)-5-propylphenoxy]methyl ethyl carbonate (PubChem CID 155461348) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is [3-(ethoxycarbonyloxymethoxy)-2-(3-methylphenyl)-5-propylphenoxy]methyl ethyl carbonate.

Molecular Properties

Compound Name[3-(ethoxycarbonyloxymethoxy)-2-(3-methylphenyl)-5-propylphenoxy]methyl ethyl carbonate
PubChem CID155461348
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name[3-(ethoxycarbonyloxymethoxy)-2-(3-methylphenyl)-5-propylphenoxy]methyl ethyl carbonate
SMILESCCCc1cc(OCOC(=O)OCC)c(-c2cccc(C)c2)c(OCOC(=O)OCC)c1
InChIInChI=1S/C24H30O8/c1-5-9-18-13-20(29-15-31-23(25)27-6-2)22(19-11-8-10-17(4)12-19)21(14-18)30-16-32-24(26)28-7-3/h8,10-14H,5-7,9,15-16H2,1-4H3
InChIKeyJQDGPGQLGBIHOK-UHFFFAOYSA-N
XLogP5.63
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethoxy-[3-[ethoxy(methyl)phosphoryl]oxy-2-(3-methylphenyl)-5-propylphenoxy]-methylphosphane;hydrate
CID 155575645
methyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate
CID 155575696
1,3-bis(ethoxymethoxy)-5-(2-methyloctan-2-yl)-2-(3-methylphenyl)benzene
CID 155461306
1-methyl-3-[4-(4-propylphenyl)phenyl]benzene
CID 123480159
2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate
CID 155575881
ethyl (2-formylphenoxy)methyl carbonate
CID 87319171
ethyl 3-[[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]-methoxyphosphoryl]propanoate
CID 155575697
methyl-[2-(3-methylphenyl)-3-[methyl(propoxy)phosphanyl]oxy-5-pentylphenoxy]-propoxyphosphane
CID 155575868
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
[benzyl-[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]phosphoryl]oxymethyl acetate
CID 155575547
1,3-bis[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-methylphenyl)-5-pentylbenzene
CID 155461334
2-ethoxycarbonyloxyethyl ethyl carbonate;1,4-xylene
CID 20503523

Frequently Asked Questions

What is the IUPAC name of [3-(ethoxycarbonyloxymethoxy)-2-(3-methylphenyl)-5-propylphenoxy]methyl ethyl carbonate?
The IUPAC name of [3-(ethoxycarbonyloxymethoxy)-2-(3-methylphenyl)-5-propylphenoxy]methyl ethyl carbonate (CID 155461348) is [3-(ethoxycarbonyloxymethoxy)-2-(3-methylphenyl)-5-propylphenoxy]methyl ethyl carbonate.
What is the SMILES notation for [3-(ethoxycarbonyloxymethoxy)-2-(3-methylphenyl)-5-propylphenoxy]methyl ethyl carbonate?
The canonical SMILES for [3-(ethoxycarbonyloxymethoxy)-2-(3-methylphenyl)-5-propylphenoxy]methyl ethyl carbonate is CCCc1cc(OCOC(=O)OCC)c(-c2cccc(C)c2)c(OCOC(=O)OCC)c1.
What is the InChIKey of [3-(ethoxycarbonyloxymethoxy)-2-(3-methylphenyl)-5-propylphenoxy]methyl ethyl carbonate?
The InChIKey is JQDGPGQLGBIHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O8/c1-5-9-18-13-20(29-15-31-23(25)27-6-2)22(19-11-8-10-17(4)12-19)21(14-18)30-16-32-24(26)28-7-3/h8,10-14H,5-7,9,15-16H2,1-4H3.
What are the key properties of [3-(ethoxycarbonyloxymethoxy)-2-(3-methylphenyl)-5-propylphenoxy]methyl ethyl carbonate?
[3-(ethoxycarbonyloxymethoxy)-2-(3-methylphenyl)-5-propylphenoxy]methyl ethyl carbonate has a molecular weight of 446.50 g/mol, XLogP of 5.63, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethoxycarbonyloxymethoxy)-2-(3-methylphenyl)-5-propylphenoxy]methyl ethyl carbonate is sourced from PubChem (CID 155461348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).