[2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl]-3-ethyl-4,6-bis(methoxymethoxy)phenyl]-(4-methoxyphenyl)methanone

C28H38O9 — CID 23116318

IUPAC[2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl]-3-ethyl-4,6-bis(methoxymethoxy)phenyl]-(4-methoxyphenyl)methanone
SMILESCCc1c(OCOC)cc(OCOC)c(C(=O)c2ccc(OC)cc2)c1CCOCC1COC(C)(C)O1
InChIInChI=1S/C28H38O9/c1-7-22-23(12-13-33-15-21-16-36-28(2,3)37-21)26(27(29)19-8-10-20(32-6)11-9-19)25(35-18-31-5)14-24(22)34-17-30-4/h8-11,14,21H,7,12-13,15-18H2,1-6H3
InChIKeyHUZBYVDUTGAYOG-UHFFFAOYSA-N
MW518.60 g/mol
LogP4.16
Rot. Bonds15

About [2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl]-3-ethyl-4,6-bis(methoxymethoxy)phenyl]-(4-methoxyphenyl)methanone

[2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl]-3-ethyl-4,6-bis(methoxymethoxy)phenyl]-(4-methoxyphenyl)methanone (PubChem CID 23116318) has the molecular formula C28H38O9 and a molecular weight of 518.60 g/mol. Its IUPAC name is [2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl]-3-ethyl-4,6-bis(methoxymethoxy)phenyl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl]-3-ethyl-4,6-bis(methoxymethoxy)phenyl]-(4-methoxyphenyl)methanone
PubChem CID23116318
Molecular FormulaC28H38O9
Molecular Weight518.60 g/mol
Exact Mass518.25
IUPAC Name[2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl]-3-ethyl-4,6-bis(methoxymethoxy)phenyl]-(4-methoxyphenyl)methanone
SMILESCCc1c(OCOC)cc(OCOC)c(C(=O)c2ccc(OC)cc2)c1CCOCC1COC(C)(C)O1
InChIInChI=1S/C28H38O9/c1-7-22-23(12-13-33-15-21-16-36-28(2,3)37-21)26(27(29)19-8-10-20(32-6)11-9-19)25(35-18-31-5)14-24(22)34-17-30-4/h8-11,14,21H,7,12-13,15-18H2,1-6H3
InChIKeyHUZBYVDUTGAYOG-UHFFFAOYSA-N
XLogP4.16
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl]-3-ethyl-4,6-bis(methoxymethoxy)phenyl]-(4-methoxyphenyl)methanone?
The IUPAC name of [2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl]-3-ethyl-4,6-bis(methoxymethoxy)phenyl]-(4-methoxyphenyl)methanone (CID 23116318) is [2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl]-3-ethyl-4,6-bis(methoxymethoxy)phenyl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl]-3-ethyl-4,6-bis(methoxymethoxy)phenyl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl]-3-ethyl-4,6-bis(methoxymethoxy)phenyl]-(4-methoxyphenyl)methanone is CCc1c(OCOC)cc(OCOC)c(C(=O)c2ccc(OC)cc2)c1CCOCC1COC(C)(C)O1.
What is the InChIKey of [2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl]-3-ethyl-4,6-bis(methoxymethoxy)phenyl]-(4-methoxyphenyl)methanone?
The InChIKey is HUZBYVDUTGAYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O9/c1-7-22-23(12-13-33-15-21-16-36-28(2,3)37-21)26(27(29)19-8-10-20(32-6)11-9-19)25(35-18-31-5)14-24(22)34-17-30-4/h8-11,14,21H,7,12-13,15-18H2,1-6H3.
What are the key properties of [2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl]-3-ethyl-4,6-bis(methoxymethoxy)phenyl]-(4-methoxyphenyl)methanone?
[2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl]-3-ethyl-4,6-bis(methoxymethoxy)phenyl]-(4-methoxyphenyl)methanone has a molecular weight of 518.60 g/mol, XLogP of 4.16, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]ethyl]-3-ethyl-4,6-bis(methoxymethoxy)phenyl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 23116318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).