6-ethoxy-1,6-difluoro-2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methoxy]cyclohexa-1,3-diene

C21H30F2O2 — CID 175408899

IUPAC6-ethoxy-1,6-difluoro-2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methoxy]cyclohexa-1,3-diene
SMILESCCOC1(F)CC=CC(OCC2CC=C(CCC=C(C)C)CC2)=C1F
InChIInChI=1S/C21H30F2O2/c1-4-25-21(23)14-6-9-19(20(21)22)24-15-18-12-10-17(11-13-18)8-5-7-16(2)3/h6-7,9-10,18H,4-5,8,11-15H2,1-3H3
InChIKeyDNEHLDDWAASGDY-UHFFFAOYSA-N
MW352.47 g/mol
LogP6.32
Rot. Bonds8

About 6-ethoxy-1,6-difluoro-2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methoxy]cyclohexa-1,3-diene

6-ethoxy-1,6-difluoro-2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methoxy]cyclohexa-1,3-diene (PubChem CID 175408899) has the molecular formula C21H30F2O2 and a molecular weight of 352.47 g/mol. Its IUPAC name is 6-ethoxy-1,6-difluoro-2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methoxy]cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-ethoxy-1,6-difluoro-2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methoxy]cyclohexa-1,3-diene
PubChem CID175408899
Molecular FormulaC21H30F2O2
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name6-ethoxy-1,6-difluoro-2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methoxy]cyclohexa-1,3-diene
SMILESCCOC1(F)CC=CC(OCC2CC=C(CCC=C(C)C)CC2)=C1F
InChIInChI=1S/C21H30F2O2/c1-4-25-21(23)14-6-9-19(20(21)22)24-15-18-12-10-17(11-13-18)8-5-7-16(2)3/h6-7,9-10,18H,4-5,8,11-15H2,1-3H3
InChIKeyDNEHLDDWAASGDY-UHFFFAOYSA-N
XLogP6.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-1,6-difluoro-2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methoxy]cyclohexa-1,3-diene?
The IUPAC name of 6-ethoxy-1,6-difluoro-2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methoxy]cyclohexa-1,3-diene (CID 175408899) is 6-ethoxy-1,6-difluoro-2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methoxy]cyclohexa-1,3-diene.
What is the SMILES notation for 6-ethoxy-1,6-difluoro-2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methoxy]cyclohexa-1,3-diene?
The canonical SMILES for 6-ethoxy-1,6-difluoro-2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methoxy]cyclohexa-1,3-diene is CCOC1(F)CC=CC(OCC2CC=C(CCC=C(C)C)CC2)=C1F.
What is the InChIKey of 6-ethoxy-1,6-difluoro-2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methoxy]cyclohexa-1,3-diene?
The InChIKey is DNEHLDDWAASGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2O2/c1-4-25-21(23)14-6-9-19(20(21)22)24-15-18-12-10-17(11-13-18)8-5-7-16(2)3/h6-7,9-10,18H,4-5,8,11-15H2,1-3H3.
What are the key properties of 6-ethoxy-1,6-difluoro-2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methoxy]cyclohexa-1,3-diene?
6-ethoxy-1,6-difluoro-2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methoxy]cyclohexa-1,3-diene has a molecular weight of 352.47 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-1,6-difluoro-2-[[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methoxy]cyclohexa-1,3-diene is sourced from PubChem (CID 175408899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).