[7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-(4-oxobut-2-en-2-yl)-1-oxacyclododec-4-en-6-yl] acetate

C27H44O9 — CID 91428175

IUPAC[7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-(4-oxobut-2-en-2-yl)-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCOC(C)OC1CCC(C)(OC(C)OCC)C(OC(C)=O)C=CC(C)C(C(C)=CC=O)OC(=O)C1
InChIInChI=1S/C27H44O9/c1-9-31-21(6)34-23-13-15-27(8,36-22(7)32-10-2)24(33-20(5)29)12-11-18(3)26(19(4)14-16-28)35-25(30)17-23/h11-12,14,16,18,21-24,26H,9-10,13,15,17H2,1-8H3
InChIKeyNFUSRGGEXZWQTD-UHFFFAOYSA-N
MW512.64 g/mol
LogP4.28
Rot. Bonds11

About [7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-(4-oxobut-2-en-2-yl)-1-oxacyclododec-4-en-6-yl] acetate

[7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-(4-oxobut-2-en-2-yl)-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 91428175) has the molecular formula C27H44O9 and a molecular weight of 512.64 g/mol. Its IUPAC name is [7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-(4-oxobut-2-en-2-yl)-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-(4-oxobut-2-en-2-yl)-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID91428175
Molecular FormulaC27H44O9
Molecular Weight512.64 g/mol
Exact Mass512.30
IUPAC Name[7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-(4-oxobut-2-en-2-yl)-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCOC(C)OC1CCC(C)(OC(C)OCC)C(OC(C)=O)C=CC(C)C(C(C)=CC=O)OC(=O)C1
InChIInChI=1S/C27H44O9/c1-9-31-21(6)34-23-13-15-27(8,36-22(7)32-10-2)24(33-20(5)29)12-11-18(3)26(19(4)14-16-28)35-25(30)17-23/h11-12,14,16,18,21-24,26H,9-10,13,15,17H2,1-8H3
InChIKeyNFUSRGGEXZWQTD-UHFFFAOYSA-N
XLogP4.28
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-(4-oxobut-2-en-2-yl)-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-(4-oxobut-2-en-2-yl)-1-oxacyclododec-4-en-6-yl] acetate (CID 91428175) is [7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-(4-oxobut-2-en-2-yl)-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-(4-oxobut-2-en-2-yl)-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-(4-oxobut-2-en-2-yl)-1-oxacyclododec-4-en-6-yl] acetate is CCOC(C)OC1CCC(C)(OC(C)OCC)C(OC(C)=O)C=CC(C)C(C(C)=CC=O)OC(=O)C1.
What is the InChIKey of [7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-(4-oxobut-2-en-2-yl)-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is NFUSRGGEXZWQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O9/c1-9-31-21(6)34-23-13-15-27(8,36-22(7)32-10-2)24(33-20(5)29)12-11-18(3)26(19(4)14-16-28)35-25(30)17-23/h11-12,14,16,18,21-24,26H,9-10,13,15,17H2,1-8H3.
What are the key properties of [7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-(4-oxobut-2-en-2-yl)-1-oxacyclododec-4-en-6-yl] acetate?
[7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-(4-oxobut-2-en-2-yl)-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 512.64 g/mol, XLogP of 4.28, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-(4-oxobut-2-en-2-yl)-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 91428175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).