1-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2,3,4,5,6-pentamethylbenzene

C30H46F2 — CID 59950170

IUPAC1-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2,3,4,5,6-pentamethylbenzene
SMILESCc1c(C)c(C)c(C2CCC(CCCCC3CCC(CC=C(F)F)CC3)CC2)c(C)c1C
InChIInChI=1S/C30H46F2/c1-20-21(2)23(4)30(24(5)22(20)3)28-17-14-26(15-18-28)9-7-6-8-25-10-12-27(13-11-25)16-19-29(31)32/h19,25-28H,6-18H2,1-5H3
InChIKeyPRLZVGMHZUPONX-UHFFFAOYSA-N
MW444.69 g/mol
LogP10.04
Rot. Bonds8

About 1-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2,3,4,5,6-pentamethylbenzene

1-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2,3,4,5,6-pentamethylbenzene (PubChem CID 59950170) has the molecular formula C30H46F2 and a molecular weight of 444.69 g/mol. Its IUPAC name is 1-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2,3,4,5,6-pentamethylbenzene.

Molecular Properties

Compound Name1-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2,3,4,5,6-pentamethylbenzene
PubChem CID59950170
Molecular FormulaC30H46F2
Molecular Weight444.69 g/mol
Exact Mass444.36
IUPAC Name1-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2,3,4,5,6-pentamethylbenzene
SMILESCc1c(C)c(C)c(C2CCC(CCCCC3CCC(CC=C(F)F)CC3)CC2)c(C)c1C
InChIInChI=1S/C30H46F2/c1-20-21(2)23(4)30(24(5)22(20)3)28-17-14-26(15-18-28)9-7-6-8-25-10-12-27(13-11-25)16-19-29(31)32/h19,25-28H,6-18H2,1-5H3
InChIKeyPRLZVGMHZUPONX-UHFFFAOYSA-N
XLogP10.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.69
LogP ≤ 510.04
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 1-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2,3,4,5,6-pentamethylbenzene?
The IUPAC name of 1-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2,3,4,5,6-pentamethylbenzene (CID 59950170) is 1-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2,3,4,5,6-pentamethylbenzene.
What is the SMILES notation for 1-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2,3,4,5,6-pentamethylbenzene?
The canonical SMILES for 1-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2,3,4,5,6-pentamethylbenzene is Cc1c(C)c(C)c(C2CCC(CCCCC3CCC(CC=C(F)F)CC3)CC2)c(C)c1C.
What is the InChIKey of 1-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2,3,4,5,6-pentamethylbenzene?
The InChIKey is PRLZVGMHZUPONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F2/c1-20-21(2)23(4)30(24(5)22(20)3)28-17-14-26(15-18-28)9-7-6-8-25-10-12-27(13-11-25)16-19-29(31)32/h19,25-28H,6-18H2,1-5H3.
What are the key properties of 1-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2,3,4,5,6-pentamethylbenzene?
1-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2,3,4,5,6-pentamethylbenzene has a molecular weight of 444.69 g/mol, XLogP of 10.04, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2,3,4,5,6-pentamethylbenzene is sourced from PubChem (CID 59950170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).