2-decyl-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]benzene

C34H52F2 — CID 19005660

IUPAC2-decyl-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]benzene
SMILESCCCCCCCCCCc1c(F)cc(C2=CC=C(C3CCC(CCCCCC)CC3)CC2)cc1F
InChIInChI=1S/C34H52F2/c1-3-5-7-9-10-11-12-14-16-32-33(35)25-31(26-34(32)36)30-23-21-29(22-24-30)28-19-17-27(18-20-28)15-13-8-6-4-2/h21,23,25-28H,3-20,22,24H2,1-2H3
InChIKeyJDUHVCSQHATBNL-UHFFFAOYSA-N
MW498.79 g/mol
LogP11.53
Rot. Bonds16

About 2-decyl-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]benzene

2-decyl-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]benzene (PubChem CID 19005660) has the molecular formula C34H52F2 and a molecular weight of 498.79 g/mol. Its IUPAC name is 2-decyl-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]benzene.

Molecular Properties

Compound Name2-decyl-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]benzene
PubChem CID19005660
Molecular FormulaC34H52F2
Molecular Weight498.79 g/mol
Exact Mass498.40
IUPAC Name2-decyl-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]benzene
SMILESCCCCCCCCCCc1c(F)cc(C2=CC=C(C3CCC(CCCCCC)CC3)CC2)cc1F
InChIInChI=1S/C34H52F2/c1-3-5-7-9-10-11-12-14-16-32-33(35)25-31(26-34(32)36)30-23-21-29(22-24-30)28-19-17-27(18-20-28)15-13-8-6-4-2/h21,23,25-28H,3-20,22,24H2,1-2H3
InChIKeyJDUHVCSQHATBNL-UHFFFAOYSA-N
XLogP11.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.79
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 2-decyl-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]benzene?
The IUPAC name of 2-decyl-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]benzene (CID 19005660) is 2-decyl-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]benzene.
What is the SMILES notation for 2-decyl-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]benzene?
The canonical SMILES for 2-decyl-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]benzene is CCCCCCCCCCc1c(F)cc(C2=CC=C(C3CCC(CCCCCC)CC3)CC2)cc1F.
What is the InChIKey of 2-decyl-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]benzene?
The InChIKey is JDUHVCSQHATBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52F2/c1-3-5-7-9-10-11-12-14-16-32-33(35)25-31(26-34(32)36)30-23-21-29(22-24-30)28-19-17-27(18-20-28)15-13-8-6-4-2/h21,23,25-28H,3-20,22,24H2,1-2H3.
What are the key properties of 2-decyl-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]benzene?
2-decyl-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]benzene has a molecular weight of 498.79 g/mol, XLogP of 11.53, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]benzene is sourced from PubChem (CID 19005660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).