1,4-bis(cyclohexylmethyl)cyclohexane;propane;hydrofluoride;hydroiodide

C29H62FI — CID 169430609

IUPAC1,4-bis(cyclohexylmethyl)cyclohexane;propane;hydrofluoride;hydroiodide
SMILESC1CCC(CC2CCC(CC3CCCCC3)CC2)CC1.CCC.CCC.CCC.F.I
InChIInChI=1S/C20H36.3C3H8.FH.HI/c1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18;3*1-3-2;;/h17-20H,1-16H2;3*3H2,1-2H3;2*1H
InChIKeyNECQPQBTSKFGTO-UHFFFAOYSA-N
MW556.72 g/mol
LogP11.75
Rot. Bonds4

About 1,4-bis(cyclohexylmethyl)cyclohexane;propane;hydrofluoride;hydroiodide

1,4-bis(cyclohexylmethyl)cyclohexane;propane;hydrofluoride;hydroiodide (PubChem CID 169430609) has the molecular formula C29H62FI and a molecular weight of 556.72 g/mol. Its IUPAC name is 1,4-bis(cyclohexylmethyl)cyclohexane;propane;hydrofluoride;hydroiodide.

Molecular Properties

Compound Name1,4-bis(cyclohexylmethyl)cyclohexane;propane;hydrofluoride;hydroiodide
PubChem CID169430609
Molecular FormulaC29H62FI
Molecular Weight556.72 g/mol
Exact Mass556.39
IUPAC Name1,4-bis(cyclohexylmethyl)cyclohexane;propane;hydrofluoride;hydroiodide
SMILESC1CCC(CC2CCC(CC3CCCCC3)CC2)CC1.CCC.CCC.CCC.F.I
InChIInChI=1S/C20H36.3C3H8.FH.HI/c1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18;3*1-3-2;;/h17-20H,1-16H2;3*3H2,1-2H3;2*1H
InChIKeyNECQPQBTSKFGTO-UHFFFAOYSA-N
XLogP11.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.72
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[4-(cyclopentylmethyl)cyclohexyl]methylcycloheptane
CID 140856779
cyclopentadecylmethylcyclopentadecane
CID 91804599
carbanide;bis(cyclopentane);cyclopentylmethylcyclopentane;bis(iron(2+))
CID 162297269
1-(cyclohexylmethyl)-4-methylcyclohexane;ethane;methylcyclohexane
CID 142912938
1-(cyclohexylmethyl)-4-(4-cyclopropylbutyl)cyclohexane
CID 168781110
1-chloro-4-(cyclohexylmethyl)cyclohexane
CID 67573435
1-(cyclohexylmethyl)-4-methoxycyclohexane
CID 139535555
4-(cyclopentylmethyl)cyclohexan-1-amine
CID 3523250
1-cyclohexyl-4-(cyclopropylmethyl)cyclohexane
CID 143182183
1-(cyclohexylmethyl)-4-[(4-methanidylcyclohexyl)methyl]cyclohexane;yttrium(3+)
CID 21015071
cyclobutane;cycloheptane;cyclooctane;cyclopentane;ethylcyclohexane
CID 159227929
cyclohexylmethylcyclohexane;piperazine
CID 174648338

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(cyclohexylmethyl)cyclohexane;propane;hydrofluoride;hydroiodide?
The IUPAC name of 1,4-bis(cyclohexylmethyl)cyclohexane;propane;hydrofluoride;hydroiodide (CID 169430609) is 1,4-bis(cyclohexylmethyl)cyclohexane;propane;hydrofluoride;hydroiodide.
What is the SMILES notation for 1,4-bis(cyclohexylmethyl)cyclohexane;propane;hydrofluoride;hydroiodide?
The canonical SMILES for 1,4-bis(cyclohexylmethyl)cyclohexane;propane;hydrofluoride;hydroiodide is C1CCC(CC2CCC(CC3CCCCC3)CC2)CC1.CCC.CCC.CCC.F.I.
What is the InChIKey of 1,4-bis(cyclohexylmethyl)cyclohexane;propane;hydrofluoride;hydroiodide?
The InChIKey is NECQPQBTSKFGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36.3C3H8.FH.HI/c1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18;3*1-3-2;;/h17-20H,1-16H2;3*3H2,1-2H3;2*1H.
What are the key properties of 1,4-bis(cyclohexylmethyl)cyclohexane;propane;hydrofluoride;hydroiodide?
1,4-bis(cyclohexylmethyl)cyclohexane;propane;hydrofluoride;hydroiodide has a molecular weight of 556.72 g/mol, XLogP of 11.75, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(cyclohexylmethyl)cyclohexane;propane;hydrofluoride;hydroiodide is sourced from PubChem (CID 169430609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).