2,3-difluoro-1-methoxy-4-(5,6,9-trimethyldodec-10-en-2-yl)cyclohexa-1,3-diene

C22H36F2O — CID 142370465

IUPAC2,3-difluoro-1-methoxy-4-(5,6,9-trimethyldodec-10-en-2-yl)cyclohexa-1,3-diene
SMILESCC=CC(C)CCC(C)C(C)CCC(C)C1=C(F)C(F)=C(OC)CC1
InChIInChI=1S/C22H36F2O/c1-7-8-15(2)9-10-16(3)17(4)11-12-18(5)19-13-14-20(25-6)22(24)21(19)23/h7-8,15-18H,9-14H2,1-6H3
InChIKeyTUFFZYUHVIXELX-UHFFFAOYSA-N
MW354.53 g/mol
LogP7.51
Rot. Bonds10

About 2,3-difluoro-1-methoxy-4-(5,6,9-trimethyldodec-10-en-2-yl)cyclohexa-1,3-diene

2,3-difluoro-1-methoxy-4-(5,6,9-trimethyldodec-10-en-2-yl)cyclohexa-1,3-diene (PubChem CID 142370465) has the molecular formula C22H36F2O and a molecular weight of 354.53 g/mol. Its IUPAC name is 2,3-difluoro-1-methoxy-4-(5,6,9-trimethyldodec-10-en-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2,3-difluoro-1-methoxy-4-(5,6,9-trimethyldodec-10-en-2-yl)cyclohexa-1,3-diene
PubChem CID142370465
Molecular FormulaC22H36F2O
Molecular Weight354.53 g/mol
Exact Mass354.27
IUPAC Name2,3-difluoro-1-methoxy-4-(5,6,9-trimethyldodec-10-en-2-yl)cyclohexa-1,3-diene
SMILESCC=CC(C)CCC(C)C(C)CCC(C)C1=C(F)C(F)=C(OC)CC1
InChIInChI=1S/C22H36F2O/c1-7-8-15(2)9-10-16(3)17(4)11-12-18(5)19-13-14-20(25-6)22(24)21(19)23/h7-8,15-18H,9-14H2,1-6H3
InChIKeyTUFFZYUHVIXELX-UHFFFAOYSA-N
XLogP7.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,3-difluoro-1-methoxy-4-(5,6,9-trimethyldodec-10-en-2-yl)cyclohexa-1,3-diene?
The IUPAC name of 2,3-difluoro-1-methoxy-4-(5,6,9-trimethyldodec-10-en-2-yl)cyclohexa-1,3-diene (CID 142370465) is 2,3-difluoro-1-methoxy-4-(5,6,9-trimethyldodec-10-en-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 2,3-difluoro-1-methoxy-4-(5,6,9-trimethyldodec-10-en-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 2,3-difluoro-1-methoxy-4-(5,6,9-trimethyldodec-10-en-2-yl)cyclohexa-1,3-diene is CC=CC(C)CCC(C)C(C)CCC(C)C1=C(F)C(F)=C(OC)CC1.
What is the InChIKey of 2,3-difluoro-1-methoxy-4-(5,6,9-trimethyldodec-10-en-2-yl)cyclohexa-1,3-diene?
The InChIKey is TUFFZYUHVIXELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2O/c1-7-8-15(2)9-10-16(3)17(4)11-12-18(5)19-13-14-20(25-6)22(24)21(19)23/h7-8,15-18H,9-14H2,1-6H3.
What are the key properties of 2,3-difluoro-1-methoxy-4-(5,6,9-trimethyldodec-10-en-2-yl)cyclohexa-1,3-diene?
2,3-difluoro-1-methoxy-4-(5,6,9-trimethyldodec-10-en-2-yl)cyclohexa-1,3-diene has a molecular weight of 354.53 g/mol, XLogP of 7.51, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-methoxy-4-(5,6,9-trimethyldodec-10-en-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 142370465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).