1-[1-[2-[3-(2-ethenoxyethoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-yloxy]ethanol

C21H32O6 — CID 89293321

IUPAC1-[1-[2-[3-(2-ethenoxyethoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-yloxy]ethanol
SMILESC=COCCOc1cccc(C2OC(CC)CC(CC(C)OC(C)O)O2)c1
InChIInChI=1S/C21H32O6/c1-5-18-14-20(12-15(3)25-16(4)22)27-21(26-18)17-8-7-9-19(13-17)24-11-10-23-6-2/h6-9,13,15-16,18,20-22H,2,5,10-12,14H2,1,3-4H3
InChIKeyMQVJIRWUWZDWRS-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.94
Rot. Bonds11

About 1-[1-[2-[3-(2-ethenoxyethoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-yloxy]ethanol

1-[1-[2-[3-(2-ethenoxyethoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-yloxy]ethanol (PubChem CID 89293321) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 1-[1-[2-[3-(2-ethenoxyethoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-yloxy]ethanol.

Molecular Properties

Compound Name1-[1-[2-[3-(2-ethenoxyethoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-yloxy]ethanol
PubChem CID89293321
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name1-[1-[2-[3-(2-ethenoxyethoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-yloxy]ethanol
SMILESC=COCCOc1cccc(C2OC(CC)CC(CC(C)OC(C)O)O2)c1
InChIInChI=1S/C21H32O6/c1-5-18-14-20(12-15(3)25-16(4)22)27-21(26-18)17-8-7-9-19(13-17)24-11-10-23-6-2/h6-9,13,15-16,18,20-22H,2,5,10-12,14H2,1,3-4H3
InChIKeyMQVJIRWUWZDWRS-UHFFFAOYSA-N
XLogP3.94
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[1-[2-[3-(2-ethenoxyethoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-yloxy]ethanol with MolForge

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Related Compounds

2-[4-(2-ethenoxyethoxy)phenyl]-4,6-diethyl-1,3-dioxane
CID 21026948
1-[2-[4-(2-ethenoxyethynoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-ol
CID 21365398
1,3-bis[2-[2-(2-ethenoxyethoxy)ethoxy]ethoxy]benzene
CID 140750024
butan-2-ol;4-ethyl-6-methyl-2-phenyl-1,3-dioxane
CID 91399868
3-(2-ethenoxyethoxy)benzonitrile
CID 66734813
1-[3-(2-ethenoxyethoxy)phenyl]pyrrole-2,5-dione
CID 59193555
1-[3-(2-ethenoxyethoxy)phenyl]-3-methylpyrrole-2,5-dione
CID 59193557
1-[2-(chloromethyl)cyclopropyl]-3-propoxybenzene
CID 81358665
[4-(2-ethenoxyethoxy)phenyl]-phenyldiazene
CID 86210096
trans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol
CID 57202652
1-but-3-en-2-yl-3-(2-methoxyethoxy)benzene
CID 57136010
(4S)-2-(3-propoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104949995

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[3-(2-ethenoxyethoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-yloxy]ethanol?
The IUPAC name of 1-[1-[2-[3-(2-ethenoxyethoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-yloxy]ethanol (CID 89293321) is 1-[1-[2-[3-(2-ethenoxyethoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-yloxy]ethanol.
What is the SMILES notation for 1-[1-[2-[3-(2-ethenoxyethoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-yloxy]ethanol?
The canonical SMILES for 1-[1-[2-[3-(2-ethenoxyethoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-yloxy]ethanol is C=COCCOc1cccc(C2OC(CC)CC(CC(C)OC(C)O)O2)c1.
What is the InChIKey of 1-[1-[2-[3-(2-ethenoxyethoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-yloxy]ethanol?
The InChIKey is MQVJIRWUWZDWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-5-18-14-20(12-15(3)25-16(4)22)27-21(26-18)17-8-7-9-19(13-17)24-11-10-23-6-2/h6-9,13,15-16,18,20-22H,2,5,10-12,14H2,1,3-4H3.
What are the key properties of 1-[1-[2-[3-(2-ethenoxyethoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-yloxy]ethanol?
1-[1-[2-[3-(2-ethenoxyethoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-yloxy]ethanol has a molecular weight of 380.48 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[3-(2-ethenoxyethoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-yloxy]ethanol is sourced from PubChem (CID 89293321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).