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

C36H62O8 — CID 22185951

IUPAC[(4Z)-7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-[(2E,4E)-trideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCCCCCCC/C=C/C=C(\C)C1OC(=O)CC(OC(C)OCC)CCC(C)(OC(C)OCC)C(OC(C)=O)/C=C\C1C
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/b20-19+,23-22-,27-21+
InChIKeyIERJTRSQNJDATH-QRBAGXLMSA-N
MW622.88 g/mol
LogP8.38
Rot. Bonds18

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

[(4Z)-7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-[(2E,4E)-trideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 22185951) has the molecular formula C36H62O8 and a molecular weight of 622.88 g/mol. Its IUPAC name is [(4Z)-7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-[(2E,4E)-trideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(4Z)-7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-[(2E,4E)-trideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID22185951
Molecular FormulaC36H62O8
Molecular Weight622.88 g/mol
Exact Mass622.44
IUPAC Name[(4Z)-7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-[(2E,4E)-trideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCCCCCCC/C=C/C=C(\C)C1OC(=O)CC(OC(C)OCC)CCC(C)(OC(C)OCC)C(OC(C)=O)/C=C\C1C
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/b20-19+,23-22-,27-21+
InChIKeyIERJTRSQNJDATH-QRBAGXLMSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-[(2E,4E)-trideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(4Z)-7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-[(2E,4E)-trideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate (CID 22185951) is [(4Z)-7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-[(2E,4E)-trideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(4Z)-7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-[(2E,4E)-trideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(4Z)-7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-[(2E,4E)-trideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate is CCCCCCCC/C=C/C=C(\C)C1OC(=O)CC(OC(C)OCC)CCC(C)(OC(C)OCC)C(OC(C)=O)/C=C\C1C.
What is the InChIKey of [(4Z)-7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-[(2E,4E)-trideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is IERJTRSQNJDATH-QRBAGXLMSA-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/b20-19+,23-22-,27-21+.
What are the key properties of [(4Z)-7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-[(2E,4E)-trideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?
[(4Z)-7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-[(2E,4E)-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 [(4Z)-7,10-bis(1-ethoxyethoxy)-3,7-dimethyl-12-oxo-2-[(2E,4E)-trideca-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 22185951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).