5-[2-(1-fluoropropan-2-yloxy)propan-2-yl]-2-nonylcyclohexa-1,3-diene

C21H37FO — CID 143560034

IUPAC5-[2-(1-fluoropropan-2-yloxy)propan-2-yl]-2-nonylcyclohexa-1,3-diene
SMILESCCCCCCCCCC1=CCC(C(C)(C)OC(C)CF)C=C1
InChIInChI=1S/C21H37FO/c1-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)21(3,4)23-18(2)17-22/h13-15,18,20H,5-12,16-17H2,1-4H3
InChIKeyCKZSSFVZRKUDGF-UHFFFAOYSA-N
MW324.52 g/mol
LogP6.78
Rot. Bonds12

About 5-[2-(1-fluoropropan-2-yloxy)propan-2-yl]-2-nonylcyclohexa-1,3-diene

5-[2-(1-fluoropropan-2-yloxy)propan-2-yl]-2-nonylcyclohexa-1,3-diene (PubChem CID 143560034) has the molecular formula C21H37FO and a molecular weight of 324.52 g/mol. Its IUPAC name is 5-[2-(1-fluoropropan-2-yloxy)propan-2-yl]-2-nonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[2-(1-fluoropropan-2-yloxy)propan-2-yl]-2-nonylcyclohexa-1,3-diene
PubChem CID143560034
Molecular FormulaC21H37FO
Molecular Weight324.52 g/mol
Exact Mass324.28
IUPAC Name5-[2-(1-fluoropropan-2-yloxy)propan-2-yl]-2-nonylcyclohexa-1,3-diene
SMILESCCCCCCCCCC1=CCC(C(C)(C)OC(C)CF)C=C1
InChIInChI=1S/C21H37FO/c1-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)21(3,4)23-18(2)17-22/h13-15,18,20H,5-12,16-17H2,1-4H3
InChIKeyCKZSSFVZRKUDGF-UHFFFAOYSA-N
XLogP6.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.52
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-[2-(1-fluoropropan-2-yloxy)propan-2-yl]-2-nonylcyclohexa-1,3-diene?
The IUPAC name of 5-[2-(1-fluoropropan-2-yloxy)propan-2-yl]-2-nonylcyclohexa-1,3-diene (CID 143560034) is 5-[2-(1-fluoropropan-2-yloxy)propan-2-yl]-2-nonylcyclohexa-1,3-diene.
What is the SMILES notation for 5-[2-(1-fluoropropan-2-yloxy)propan-2-yl]-2-nonylcyclohexa-1,3-diene?
The canonical SMILES for 5-[2-(1-fluoropropan-2-yloxy)propan-2-yl]-2-nonylcyclohexa-1,3-diene is CCCCCCCCCC1=CCC(C(C)(C)OC(C)CF)C=C1.
What is the InChIKey of 5-[2-(1-fluoropropan-2-yloxy)propan-2-yl]-2-nonylcyclohexa-1,3-diene?
The InChIKey is CKZSSFVZRKUDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37FO/c1-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)21(3,4)23-18(2)17-22/h13-15,18,20H,5-12,16-17H2,1-4H3.
What are the key properties of 5-[2-(1-fluoropropan-2-yloxy)propan-2-yl]-2-nonylcyclohexa-1,3-diene?
5-[2-(1-fluoropropan-2-yloxy)propan-2-yl]-2-nonylcyclohexa-1,3-diene has a molecular weight of 324.52 g/mol, XLogP of 6.78, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-fluoropropan-2-yloxy)propan-2-yl]-2-nonylcyclohexa-1,3-diene is sourced from PubChem (CID 143560034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).