1-(1,1-difluoroethyl)-3-[4-(6-ethyl-4-methyldec-8-en-2-yl)cyclohexa-1,3-dien-1-yl]oxy-5-(2-fluorobutan-2-yl)cyclohexa-1,3-diene

C31H47F3O — CID 91564294

IUPAC1-(1,1-difluoroethyl)-3-[4-(6-ethyl-4-methyldec-8-en-2-yl)cyclohexa-1,3-dien-1-yl]oxy-5-(2-fluorobutan-2-yl)cyclohexa-1,3-diene
SMILESCC=CCC(CC)CC(C)CC(C)C1=CC=C(OC2=CC(C(C)(F)CC)CC(C(C)(F)F)=C2)CC1
InChIInChI=1S/C31H47F3O/c1-8-11-12-24(9-2)18-22(4)17-23(5)25-13-15-28(16-14-25)35-29-20-26(30(6,32)10-3)19-27(21-29)31(7,33)34/h8,11,13,15,20-24,26H,9-10,12,14,16-19H2,1-7H3
InChIKeyDCYPKBMQXNYGHQ-UHFFFAOYSA-N
MW492.71 g/mol
LogP10.28
Rot. Bonds13

About 1-(1,1-difluoroethyl)-3-[4-(6-ethyl-4-methyldec-8-en-2-yl)cyclohexa-1,3-dien-1-yl]oxy-5-(2-fluorobutan-2-yl)cyclohexa-1,3-diene

1-(1,1-difluoroethyl)-3-[4-(6-ethyl-4-methyldec-8-en-2-yl)cyclohexa-1,3-dien-1-yl]oxy-5-(2-fluorobutan-2-yl)cyclohexa-1,3-diene (PubChem CID 91564294) has the molecular formula C31H47F3O and a molecular weight of 492.71 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-3-[4-(6-ethyl-4-methyldec-8-en-2-yl)cyclohexa-1,3-dien-1-yl]oxy-5-(2-fluorobutan-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-3-[4-(6-ethyl-4-methyldec-8-en-2-yl)cyclohexa-1,3-dien-1-yl]oxy-5-(2-fluorobutan-2-yl)cyclohexa-1,3-diene
PubChem CID91564294
Molecular FormulaC31H47F3O
Molecular Weight492.71 g/mol
Exact Mass492.36
IUPAC Name1-(1,1-difluoroethyl)-3-[4-(6-ethyl-4-methyldec-8-en-2-yl)cyclohexa-1,3-dien-1-yl]oxy-5-(2-fluorobutan-2-yl)cyclohexa-1,3-diene
SMILESCC=CCC(CC)CC(C)CC(C)C1=CC=C(OC2=CC(C(C)(F)CC)CC(C(C)(F)F)=C2)CC1
InChIInChI=1S/C31H47F3O/c1-8-11-12-24(9-2)18-22(4)17-23(5)25-13-15-28(16-14-25)35-29-20-26(30(6,32)10-3)19-27(21-29)31(7,33)34/h8,11,13,15,20-24,26H,9-10,12,14,16-19H2,1-7H3
InChIKeyDCYPKBMQXNYGHQ-UHFFFAOYSA-N
XLogP10.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.71
LogP ≤ 510.28
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 1-(1,1-difluoroethyl)-3-[4-(6-ethyl-4-methyldec-8-en-2-yl)cyclohexa-1,3-dien-1-yl]oxy-5-(2-fluorobutan-2-yl)cyclohexa-1,3-diene?
The IUPAC name of 1-(1,1-difluoroethyl)-3-[4-(6-ethyl-4-methyldec-8-en-2-yl)cyclohexa-1,3-dien-1-yl]oxy-5-(2-fluorobutan-2-yl)cyclohexa-1,3-diene (CID 91564294) is 1-(1,1-difluoroethyl)-3-[4-(6-ethyl-4-methyldec-8-en-2-yl)cyclohexa-1,3-dien-1-yl]oxy-5-(2-fluorobutan-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(1,1-difluoroethyl)-3-[4-(6-ethyl-4-methyldec-8-en-2-yl)cyclohexa-1,3-dien-1-yl]oxy-5-(2-fluorobutan-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(1,1-difluoroethyl)-3-[4-(6-ethyl-4-methyldec-8-en-2-yl)cyclohexa-1,3-dien-1-yl]oxy-5-(2-fluorobutan-2-yl)cyclohexa-1,3-diene is CC=CCC(CC)CC(C)CC(C)C1=CC=C(OC2=CC(C(C)(F)CC)CC(C(C)(F)F)=C2)CC1.
What is the InChIKey of 1-(1,1-difluoroethyl)-3-[4-(6-ethyl-4-methyldec-8-en-2-yl)cyclohexa-1,3-dien-1-yl]oxy-5-(2-fluorobutan-2-yl)cyclohexa-1,3-diene?
The InChIKey is DCYPKBMQXNYGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47F3O/c1-8-11-12-24(9-2)18-22(4)17-23(5)25-13-15-28(16-14-25)35-29-20-26(30(6,32)10-3)19-27(21-29)31(7,33)34/h8,11,13,15,20-24,26H,9-10,12,14,16-19H2,1-7H3.
What are the key properties of 1-(1,1-difluoroethyl)-3-[4-(6-ethyl-4-methyldec-8-en-2-yl)cyclohexa-1,3-dien-1-yl]oxy-5-(2-fluorobutan-2-yl)cyclohexa-1,3-diene?
1-(1,1-difluoroethyl)-3-[4-(6-ethyl-4-methyldec-8-en-2-yl)cyclohexa-1,3-dien-1-yl]oxy-5-(2-fluorobutan-2-yl)cyclohexa-1,3-diene has a molecular weight of 492.71 g/mol, XLogP of 10.28, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-3-[4-(6-ethyl-4-methyldec-8-en-2-yl)cyclohexa-1,3-dien-1-yl]oxy-5-(2-fluorobutan-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 91564294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).