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

C36H62O8 — CID 91229692

IUPAC[7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-trideca-2,4-dien-2-yl-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCCCCCCCC=CC=C(C)C1OC(=O)CC(OC(C)OCC)CCC(C)(OC(C)OCC)C(OC(C)=O)C=CC1C
InChIInChI=1S/C36H62O8/c1-10-13-14-15-16-17-18-19-20-21-27(4)35-28(5)22-23-33(41-29(6)37)36(9,44-31(8)40-12-3)25-24-32(26-34(38)43-35)42-30(7)39-11-2/h19-23,28,30-33,35H,10-18,24-26H2,1-9H3
InChIKeyIERJTRSQNJDATH-UHFFFAOYSA-N
MW622.88 g/mol
LogP8.38
Rot. Bonds18

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

[7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-trideca-2,4-dien-2-yl-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 91229692) has the molecular formula C36H62O8 and a molecular weight of 622.88 g/mol. Its IUPAC name is [7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-trideca-2,4-dien-2-yl-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-trideca-2,4-dien-2-yl-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID91229692
Molecular FormulaC36H62O8
Molecular Weight622.88 g/mol
Exact Mass622.44
IUPAC Name[7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-trideca-2,4-dien-2-yl-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCCCCCCCC=CC=C(C)C1OC(=O)CC(OC(C)OCC)CCC(C)(OC(C)OCC)C(OC(C)=O)C=CC1C
InChIInChI=1S/C36H62O8/c1-10-13-14-15-16-17-18-19-20-21-27(4)35-28(5)22-23-33(41-29(6)37)36(9,44-31(8)40-12-3)25-24-32(26-34(38)43-35)42-30(7)39-11-2/h19-23,28,30-33,35H,10-18,24-26H2,1-9H3
InChIKeyIERJTRSQNJDATH-UHFFFAOYSA-N
XLogP8.38
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.88
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-trideca-2,4-dien-2-yl-1-oxacyclododec-4-en-6-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-trideca-2,4-dien-2-yl-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-trideca-2,4-dien-2-yl-1-oxacyclododec-4-en-6-yl] acetate (CID 91229692) is [7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-trideca-2,4-dien-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-trideca-2,4-dien-2-yl-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-trideca-2,4-dien-2-yl-1-oxacyclododec-4-en-6-yl] acetate is CCCCCCCCC=CC=C(C)C1OC(=O)CC(OC(C)OCC)CCC(C)(OC(C)OCC)C(OC(C)=O)C=CC1C.
What is the InChIKey of [7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-trideca-2,4-dien-2-yl-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is IERJTRSQNJDATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O8/c1-10-13-14-15-16-17-18-19-20-21-27(4)35-28(5)22-23-33(41-29(6)37)36(9,44-31(8)40-12-3)25-24-32(26-34(38)43-35)42-30(7)39-11-2/h19-23,28,30-33,35H,10-18,24-26H2,1-9H3.
What are the key properties of [7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-trideca-2,4-dien-2-yl-1-oxacyclododec-4-en-6-yl] acetate?
[7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-trideca-2,4-dien-2-yl-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 622.88 g/mol, XLogP of 8.38, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-trideca-2,4-dien-2-yl-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 91229692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).