1-phenoxyethoxycarbonyloxy 1-phenoxyethyl carbonate

C18H18O8 — CID 88732415

IUPAC1-phenoxyethoxycarbonyloxy 1-phenoxyethyl carbonate
SMILESCC(OC(=O)OOC(=O)OC(C)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H18O8/c1-13(21-15-9-5-3-6-10-15)23-17(19)25-26-18(20)24-14(2)22-16-11-7-4-8-12-16/h3-14H,1-2H3
InChIKeyPBXRLMXEEDWFMY-UHFFFAOYSA-N
MW362.33 g/mol
LogP4.06
Rot. Bonds6

About 1-phenoxyethoxycarbonyloxy 1-phenoxyethyl carbonate

1-phenoxyethoxycarbonyloxy 1-phenoxyethyl carbonate (PubChem CID 88732415) has the molecular formula C18H18O8 and a molecular weight of 362.33 g/mol. Its IUPAC name is 1-phenoxyethoxycarbonyloxy 1-phenoxyethyl carbonate.

Molecular Properties

Compound Name1-phenoxyethoxycarbonyloxy 1-phenoxyethyl carbonate
PubChem CID88732415
Molecular FormulaC18H18O8
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Name1-phenoxyethoxycarbonyloxy 1-phenoxyethyl carbonate
SMILESCC(OC(=O)OOC(=O)OC(C)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C18H18O8/c1-13(21-15-9-5-3-6-10-15)23-17(19)25-26-18(20)24-14(2)22-16-11-7-4-8-12-16/h3-14H,1-2H3
InChIKeyPBXRLMXEEDWFMY-UHFFFAOYSA-N
XLogP4.06
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-phenoxyethyl carbonate
CID 173360681
2-methylidene-3-phenoxybutanoic acid
CID 21464511
2-phenoxypropanoic acid;hydrofluoride
CID 161153787
sodium;hydride;2-phenoxypropanoic acid
CID 174562261
potassium;hydride;2-phenoxypropanoic acid
CID 174805355
1-(1-phenoxyethylperoxy)ethoxybenzene
CID 175523991
1-methoxyethoxybenzene
CID 18188895
(E)-2-methyl-3-(1-phenoxyethoxy)pent-2-enoic acid
CID 66602393
N-methyl-2-phenoxypropanamide
CID 4626974
1-ethoxyethyl prop-2-enoate;1-phenoxyethyl prop-2-enoate
CID 20550277
1-phenoxyethyl 2-(2-methylprop-2-enoxymethyl)prop-2-enoate
CID 176718300
1-(4-phenylphenoxy)ethyl 2-methylprop-2-enoate
CID 19828999

Frequently Asked Questions

What is the IUPAC name of 1-phenoxyethoxycarbonyloxy 1-phenoxyethyl carbonate?
The IUPAC name of 1-phenoxyethoxycarbonyloxy 1-phenoxyethyl carbonate (CID 88732415) is 1-phenoxyethoxycarbonyloxy 1-phenoxyethyl carbonate.
What is the SMILES notation for 1-phenoxyethoxycarbonyloxy 1-phenoxyethyl carbonate?
The canonical SMILES for 1-phenoxyethoxycarbonyloxy 1-phenoxyethyl carbonate is CC(OC(=O)OOC(=O)OC(C)Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 1-phenoxyethoxycarbonyloxy 1-phenoxyethyl carbonate?
The InChIKey is PBXRLMXEEDWFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O8/c1-13(21-15-9-5-3-6-10-15)23-17(19)25-26-18(20)24-14(2)22-16-11-7-4-8-12-16/h3-14H,1-2H3.
What are the key properties of 1-phenoxyethoxycarbonyloxy 1-phenoxyethyl carbonate?
1-phenoxyethoxycarbonyloxy 1-phenoxyethyl carbonate has a molecular weight of 362.33 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxyethoxycarbonyloxy 1-phenoxyethyl carbonate is sourced from PubChem (CID 88732415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).