1-[1-[1-[(4-ethenylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene

C21H32F2O3 — CID 143889356

IUPAC1-[1-[1-[(4-ethenylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene
SMILESC=CC1CCC(COC(C)OCC(C)C2=C(F)C(F)=C(OC)CC2)CC1
InChIInChI=1S/C21H32F2O3/c1-5-16-6-8-17(9-7-16)13-26-15(3)25-12-14(2)18-10-11-19(24-4)21(23)20(18)22/h5,14-17H,1,6-13H2,2-4H3
InChIKeyMMHFAOIHILMTTQ-UHFFFAOYSA-N
MW370.48 g/mol
LogP5.84
Rot. Bonds9

About 1-[1-[1-[(4-ethenylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene

1-[1-[1-[(4-ethenylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene (PubChem CID 143889356) has the molecular formula C21H32F2O3 and a molecular weight of 370.48 g/mol. Its IUPAC name is 1-[1-[1-[(4-ethenylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[1-[1-[(4-ethenylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene
PubChem CID143889356
Molecular FormulaC21H32F2O3
Molecular Weight370.48 g/mol
Exact Mass370.23
IUPAC Name1-[1-[1-[(4-ethenylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene
SMILESC=CC1CCC(COC(C)OCC(C)C2=C(F)C(F)=C(OC)CC2)CC1
InChIInChI=1S/C21H32F2O3/c1-5-16-6-8-17(9-7-16)13-26-15(3)25-12-14(2)18-10-11-19(24-4)21(23)20(18)22/h5,14-17H,1,6-13H2,2-4H3
InChIKeyMMHFAOIHILMTTQ-UHFFFAOYSA-N
XLogP5.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.48
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(4-ethenylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene?
The IUPAC name of 1-[1-[1-[(4-ethenylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene (CID 143889356) is 1-[1-[1-[(4-ethenylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 1-[1-[1-[(4-ethenylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene?
The canonical SMILES for 1-[1-[1-[(4-ethenylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene is C=CC1CCC(COC(C)OCC(C)C2=C(F)C(F)=C(OC)CC2)CC1.
What is the InChIKey of 1-[1-[1-[(4-ethenylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene?
The InChIKey is MMHFAOIHILMTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2O3/c1-5-16-6-8-17(9-7-16)13-26-15(3)25-12-14(2)18-10-11-19(24-4)21(23)20(18)22/h5,14-17H,1,6-13H2,2-4H3.
What are the key properties of 1-[1-[1-[(4-ethenylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene?
1-[1-[1-[(4-ethenylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene has a molecular weight of 370.48 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[(4-ethenylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 143889356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).