bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone;methane

C34H73NO — CID 159596797

IUPACbis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone;methane
SMILESC.C.C.CC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCCCC1.CC(C)(C)C1CCCCC1
InChIInChI=1S/C11H21NO.2C10H20.3CH4/c1-9(13)12-7-5-10(6-8-12)11(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9;;;/h10H,5-8H2,1-4H3;2*9H,4-8H2,1-3H3;3*1H4
InChIKeyMKYKJOSUDNFCGQ-UHFFFAOYSA-N
MW511.96 g/mol
LogP11.42
Rot. Bonds

About bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone;methane

bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone;methane (PubChem CID 159596797) has the molecular formula C34H73NO and a molecular weight of 511.96 g/mol. Its IUPAC name is bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone;methane.

Molecular Properties

Compound Namebis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone;methane
PubChem CID159596797
Molecular FormulaC34H73NO
Molecular Weight511.96 g/mol
Exact Mass511.57
IUPAC Namebis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone;methane
SMILESC.C.C.CC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCCCC1.CC(C)(C)C1CCCCC1
InChIInChI=1S/C11H21NO.2C10H20.3CH4/c1-9(13)12-7-5-10(6-8-12)11(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9;;;/h10H,5-8H2,1-4H3;2*9H,4-8H2,1-3H3;3*1H4
InChIKeyMKYKJOSUDNFCGQ-UHFFFAOYSA-N
XLogP11.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.96
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-tert-butylpiperidin-1-yl)ethanone;ethane
CID 165078981
1-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)ethanone;methane
CID 160970317
acetic acid;tert-butylcyclohexane
CID 69013500
tert-butylcyclopentadecane
CID 164774831
4-tert-butyl-N-methylazepane-1-carboxamide
CID 115631035
tert-butylcyclohexane;4-tert-butyl-1-methylpiperidine
CID 162008931
ethane;1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 143567977
tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;tert-butylcyclopropane;ethane;methane
CID 160918064
1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one
CID 62091794
tert-butylcyclobutane;tert-butylcyclohexane;ethane
CID 167597631
3-amino-1-(4-tert-butylazepan-1-yl)propan-1-one;hydrochloride
CID 119326035
1-tert-butyl-3-methylcyclohexane;1-(3-tert-butyl-5-methylpiperidin-1-yl)ethanone
CID 157158322

Frequently Asked Questions

What is the IUPAC name of bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone;methane?
The IUPAC name of bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone;methane (CID 159596797) is bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone;methane.
What is the SMILES notation for bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone;methane?
The canonical SMILES for bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone;methane is C.C.C.CC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCCCC1.CC(C)(C)C1CCCCC1.
What is the InChIKey of bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone;methane?
The InChIKey is MKYKJOSUDNFCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO.2C10H20.3CH4/c1-9(13)12-7-5-10(6-8-12)11(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9;;;/h10H,5-8H2,1-4H3;2*9H,4-8H2,1-3H3;3*1H4.
What are the key properties of bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone;methane?
bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone;methane has a molecular weight of 511.96 g/mol, XLogP of 11.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butylcyclohexane);1-(4-tert-butylpiperidin-1-yl)ethanone;methane is sourced from PubChem (CID 159596797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).