2-(7-methoxydecan-2-yl)-7-(trifluoromethyl)-4,5-dihydrooxepine

C18H29F3O2 — CID 134408083

IUPAC2-(7-methoxydecan-2-yl)-7-(trifluoromethyl)-4,5-dihydrooxepine
SMILESCCCC(CCCCC(C)C1=CCCC=C(C(F)(F)F)O1)OC
InChIInChI=1S/C18H29F3O2/c1-4-9-15(22-3)11-6-5-10-14(2)16-12-7-8-13-17(23-16)18(19,20)21/h12-15H,4-11H2,1-3H3
InChIKeyKUAYUAQBGCDSIR-UHFFFAOYSA-N
MW334.42 g/mol
LogP6.14
Rot. Bonds9

About 2-(7-methoxydecan-2-yl)-7-(trifluoromethyl)-4,5-dihydrooxepine

2-(7-methoxydecan-2-yl)-7-(trifluoromethyl)-4,5-dihydrooxepine (PubChem CID 134408083) has the molecular formula C18H29F3O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(7-methoxydecan-2-yl)-7-(trifluoromethyl)-4,5-dihydrooxepine.

Molecular Properties

Compound Name2-(7-methoxydecan-2-yl)-7-(trifluoromethyl)-4,5-dihydrooxepine
PubChem CID134408083
Molecular FormulaC18H29F3O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name2-(7-methoxydecan-2-yl)-7-(trifluoromethyl)-4,5-dihydrooxepine
SMILESCCCC(CCCCC(C)C1=CCCC=C(C(F)(F)F)O1)OC
InChIInChI=1S/C18H29F3O2/c1-4-9-15(22-3)11-6-5-10-14(2)16-12-7-8-13-17(23-16)18(19,20)21/h12-15H,4-11H2,1-3H3
InChIKeyKUAYUAQBGCDSIR-UHFFFAOYSA-N
XLogP6.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxydecan-2-yl)-7-(trifluoromethyl)-4,5-dihydrooxepine?
The IUPAC name of 2-(7-methoxydecan-2-yl)-7-(trifluoromethyl)-4,5-dihydrooxepine (CID 134408083) is 2-(7-methoxydecan-2-yl)-7-(trifluoromethyl)-4,5-dihydrooxepine.
What is the SMILES notation for 2-(7-methoxydecan-2-yl)-7-(trifluoromethyl)-4,5-dihydrooxepine?
The canonical SMILES for 2-(7-methoxydecan-2-yl)-7-(trifluoromethyl)-4,5-dihydrooxepine is CCCC(CCCCC(C)C1=CCCC=C(C(F)(F)F)O1)OC.
What is the InChIKey of 2-(7-methoxydecan-2-yl)-7-(trifluoromethyl)-4,5-dihydrooxepine?
The InChIKey is KUAYUAQBGCDSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3O2/c1-4-9-15(22-3)11-6-5-10-14(2)16-12-7-8-13-17(23-16)18(19,20)21/h12-15H,4-11H2,1-3H3.
What are the key properties of 2-(7-methoxydecan-2-yl)-7-(trifluoromethyl)-4,5-dihydrooxepine?
2-(7-methoxydecan-2-yl)-7-(trifluoromethyl)-4,5-dihydrooxepine has a molecular weight of 334.42 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxydecan-2-yl)-7-(trifluoromethyl)-4,5-dihydrooxepine is sourced from PubChem (CID 134408083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).