1-tert-butyladamantane;tert-butylcyclopentane;2,2-dimethyladamantane;1,1-dimethylcyclopentane

C42H76 — CID 158115985

IUPAC1-tert-butyladamantane;tert-butylcyclopentane;2,2-dimethyladamantane;1,1-dimethylcyclopentane
SMILESCC(C)(C)C12CC3CC(CC(C3)C1)C2.CC(C)(C)C1CCCC1.CC1(C)C2CC3CC(C2)CC1C3.CC1(C)CCCC1
InChIInChI=1S/C14H24.C12H20.C9H18.C7H14/c1-13(2,3)14-7-10-4-11(8-14)6-12(5-10)9-14;1-12(2)10-4-8-3-9(6-10)7-11(12)5-8;1-9(2,3)8-6-4-5-7-8;1-7(2)5-3-4-6-7/h10-12H,4-9H2,1-3H3;8-11H,3-7H2,1-2H3;8H,4-7H2,1-3H3;3-6H2,1-2H3
InChIKeyFQZUTMFTLCMALS-UHFFFAOYSA-N
MW581.07 g/mol
LogP13.53
Rot. Bonds

About 1-tert-butyladamantane;tert-butylcyclopentane;2,2-dimethyladamantane;1,1-dimethylcyclopentane

1-tert-butyladamantane;tert-butylcyclopentane;2,2-dimethyladamantane;1,1-dimethylcyclopentane (PubChem CID 158115985) has the molecular formula C42H76 and a molecular weight of 581.07 g/mol. Its IUPAC name is 1-tert-butyladamantane;tert-butylcyclopentane;2,2-dimethyladamantane;1,1-dimethylcyclopentane.

Molecular Properties

Compound Name1-tert-butyladamantane;tert-butylcyclopentane;2,2-dimethyladamantane;1,1-dimethylcyclopentane
PubChem CID158115985
Molecular FormulaC42H76
Molecular Weight581.07 g/mol
Exact Mass580.59
IUPAC Name1-tert-butyladamantane;tert-butylcyclopentane;2,2-dimethyladamantane;1,1-dimethylcyclopentane
SMILESCC(C)(C)C12CC3CC(CC(C3)C1)C2.CC(C)(C)C1CCCC1.CC1(C)C2CC3CC(C2)CC1C3.CC1(C)CCCC1
InChIInChI=1S/C14H24.C12H20.C9H18.C7H14/c1-13(2,3)14-7-10-4-11(8-14)6-12(5-10)9-14;1-12(2)10-4-8-3-9(6-10)7-11(12)5-8;1-9(2,3)8-6-4-5-7-8;1-7(2)5-3-4-6-7/h10-12H,4-9H2,1-3H3;8-11H,3-7H2,1-2H3;8H,4-7H2,1-3H3;3-6H2,1-2H3
InChIKeyFQZUTMFTLCMALS-UHFFFAOYSA-N
XLogP13.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.07
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-tert-butylbicyclo[2.2.2]octane;1-tert-butylbicyclo[1.1.1]pentane;tert-butylcyclobutane;tert-butylcyclohexane
CID 167538573
2,2-dimethyladamantane;bis(1,1-dimethylcyclohexane);bis(1,1-dimethylcyclopentane);2-ethyl-2-methyladamantane
CID 160775721
2,2-dimethyladamantane;ethane
CID 91483373
tert-butylcyclopentadecane
CID 164774831
tert-butylcyclopentane;tert-butylcyclopropane
CID 160905619
3-tert-butyl-1,1-dimethylcyclobutane;1,1,4,4-tetramethylcyclohexane
CID 158072169
1-tert-butyladamantane;tert-butylcyclohexane;tert-butylcyclopentane;1-tert-butyl-1-deuteriocyclopentane;2-deuterio-2,3,3-trimethylbutane;2,2-dimethylpropane;2,2,3,3-tetramethylbutane;2,2,4,4-tetramethylpentane;1,1,1-trideuterio-2,2-dimethylpropane;2,2,3-trimethylbutane;2,2,4-trimethylpentane
CID 161459632
acetic acid;1-tert-butyladamantane
CID 66772325
tert-butylcyclobutane;tert-butylcyclohexane;ethane
CID 167597631
9-tert-butyl-3,3-dimethylspiro[5.5]undecane;11-tert-butyldispiro[4.2.58.25]pentadecane;4'-tert-butylspiro[bicyclo[2.2.1]heptane-2,1'-cyclohexane];4'-tert-butylspiro[bicyclo[2.1.1]hexane-2,1'-cyclohexane];3-tert-butyl-2,2,4,4-tetramethylspiro[5.5]undecane
CID 160940084
1,4-ditert-butylcycloheptane
CID 58579546
1'-tert-butylspiro[1,3-dioxolane-2,4'-adamantane]
CID 13075074

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyladamantane;tert-butylcyclopentane;2,2-dimethyladamantane;1,1-dimethylcyclopentane?
The IUPAC name of 1-tert-butyladamantane;tert-butylcyclopentane;2,2-dimethyladamantane;1,1-dimethylcyclopentane (CID 158115985) is 1-tert-butyladamantane;tert-butylcyclopentane;2,2-dimethyladamantane;1,1-dimethylcyclopentane.
What is the SMILES notation for 1-tert-butyladamantane;tert-butylcyclopentane;2,2-dimethyladamantane;1,1-dimethylcyclopentane?
The canonical SMILES for 1-tert-butyladamantane;tert-butylcyclopentane;2,2-dimethyladamantane;1,1-dimethylcyclopentane is CC(C)(C)C12CC3CC(CC(C3)C1)C2.CC(C)(C)C1CCCC1.CC1(C)C2CC3CC(C2)CC1C3.CC1(C)CCCC1.
What is the InChIKey of 1-tert-butyladamantane;tert-butylcyclopentane;2,2-dimethyladamantane;1,1-dimethylcyclopentane?
The InChIKey is FQZUTMFTLCMALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24.C12H20.C9H18.C7H14/c1-13(2,3)14-7-10-4-11(8-14)6-12(5-10)9-14;1-12(2)10-4-8-3-9(6-10)7-11(12)5-8;1-9(2,3)8-6-4-5-7-8;1-7(2)5-3-4-6-7/h10-12H,4-9H2,1-3H3;8-11H,3-7H2,1-2H3;8H,4-7H2,1-3H3;3-6H2,1-2H3.
What are the key properties of 1-tert-butyladamantane;tert-butylcyclopentane;2,2-dimethyladamantane;1,1-dimethylcyclopentane?
1-tert-butyladamantane;tert-butylcyclopentane;2,2-dimethyladamantane;1,1-dimethylcyclopentane has a molecular weight of 581.07 g/mol, XLogP of 13.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyladamantane;tert-butylcyclopentane;2,2-dimethyladamantane;1,1-dimethylcyclopentane is sourced from PubChem (CID 158115985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).