1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane)

C30H60 — CID 158485591

IUPAC1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane)
SMILESCC(C)(C)C1CCC(C(C)(C)C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1
InChIInChI=1S/C14H28.2C8H16/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;2*1-7-3-5-8(2)6-4-7/h11-12H,7-10H2,1-6H3;2*7-8H,3-6H2,1-2H3
InChIKeyHIBDGOXNMVORNT-UHFFFAOYSA-N
MW420.81 g/mol
LogP10.55
Rot. Bonds

About 1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane)

1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane) (PubChem CID 158485591) has the molecular formula C30H60 and a molecular weight of 420.81 g/mol. Its IUPAC name is 1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane).

Molecular Properties

Compound Name1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane)
PubChem CID158485591
Molecular FormulaC30H60
Molecular Weight420.81 g/mol
Exact Mass420.47
IUPAC Name1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane)
SMILESCC(C)(C)C1CCC(C(C)(C)C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1
InChIInChI=1S/C14H28.2C8H16/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;2*1-7-3-5-8(2)6-4-7/h11-12H,7-10H2,1-6H3;2*7-8H,3-6H2,1-2H3
InChIKeyHIBDGOXNMVORNT-UHFFFAOYSA-N
XLogP10.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.81
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Cyclohexane, 1,1'-(1,1,3-trimethyl-1,3-propanediyl)bis-
CID 94492
Tricyclohexylmethane
CID 137109
1,1':3',1''-Tercyclohexane
CID 137167
p-Tercyclohexyl
CID 137209
Abietane
CID 6857485
(trans,trans)-4-Butyl-4'-propyl-1,1'-bicyclohexyl
CID 11086663
(trans,trans)-4-Ethyl-4'-propyl-1,1'-bicyclohexyl
CID 19850402
(trans,trans)-4-Pentyl-4'-propyl-1,1'-bicyclohexyl
CID 21972079
(trans,trans)-4-Ethyl-4'-pentyl-1,1'-bicyclohexyl
CID 22141815
1,1':2',1''-Tercyclohexane
CID 137604
2,2-Dicyclohexylbutane
CID 143221
Fichtelite
CID 6451376

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane)?
The IUPAC name of 1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane) (CID 158485591) is 1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane).
What is the SMILES notation for 1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane)?
The canonical SMILES for 1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane) is CC(C)(C)C1CCC(C(C)(C)C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.
What is the InChIKey of 1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane)?
The InChIKey is HIBDGOXNMVORNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28.2C8H16/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;2*1-7-3-5-8(2)6-4-7/h11-12H,7-10H2,1-6H3;2*7-8H,3-6H2,1-2H3.
What are the key properties of 1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane)?
1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane) has a molecular weight of 420.81 g/mol, XLogP of 10.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butylcyclohexane;bis(1,4-dimethylcyclohexane) is sourced from PubChem (CID 158485591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).