ethane;2-methylbutane;1-methyl-3-(3-methylpentyl)cyclobutane;propan-2-ylcyclobutane

C29H66 — CID 143682617

IUPACethane;2-methylbutane;1-methyl-3-(3-methylpentyl)cyclobutane;propan-2-ylcyclobutane
SMILESCC.CC.CC.CC(C)C1CCC1.CCC(C)C.CCC(C)CCC1CC(C)C1
InChIInChI=1S/C11H22.C7H14.C5H12.3C2H6/c1-4-9(2)5-6-11-7-10(3)8-11;1-6(2)7-4-3-5-7;1-4-5(2)3;3*1-2/h9-11H,4-8H2,1-3H3;6-7H,3-5H2,1-2H3;5H,4H2,1-3H3;3*1-2H3
InChIKeyAFUGGVABWXOUNA-UHFFFAOYSA-N
MW414.85 g/mol
LogP11.43
Rot. Bonds6

About ethane;2-methylbutane;1-methyl-3-(3-methylpentyl)cyclobutane;propan-2-ylcyclobutane

ethane;2-methylbutane;1-methyl-3-(3-methylpentyl)cyclobutane;propan-2-ylcyclobutane (PubChem CID 143682617) has the molecular formula C29H66 and a molecular weight of 414.85 g/mol. Its IUPAC name is ethane;2-methylbutane;1-methyl-3-(3-methylpentyl)cyclobutane;propan-2-ylcyclobutane.

Molecular Properties

Compound Nameethane;2-methylbutane;1-methyl-3-(3-methylpentyl)cyclobutane;propan-2-ylcyclobutane
PubChem CID143682617
Molecular FormulaC29H66
Molecular Weight414.85 g/mol
Exact Mass414.52
IUPAC Nameethane;2-methylbutane;1-methyl-3-(3-methylpentyl)cyclobutane;propan-2-ylcyclobutane
SMILESCC.CC.CC.CC(C)C1CCC1.CCC(C)C.CCC(C)CCC1CC(C)C1
InChIInChI=1S/C11H22.C7H14.C5H12.3C2H6/c1-4-9(2)5-6-11-7-10(3)8-11;1-6(2)7-4-3-5-7;1-4-5(2)3;3*1-2/h9-11H,4-8H2,1-3H3;6-7H,3-5H2,1-2H3;5H,4H2,1-3H3;3*1-2H3
InChIKeyAFUGGVABWXOUNA-UHFFFAOYSA-N
XLogP11.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.85
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-methyl-3-(3-methylhexyl)cyclobutane
CID 90803912
3-methylpentylcyclopropane
CID 56979389
2-methylbutane;methylcyclobutane
CID 57473841
3-(3-methylpentyl)-7-oxabicyclo[4.1.0]heptane
CID 129014317
N-[2-(3-methylcyclohexyl)ethyl]-4-propan-2-ylcycloheptan-1-amine
CID 65091288
1-(4,7-dimethylnonan-2-yl)-3-methylcyclobutane
CID 123489822
1-(6-methylheptan-2-yl)-4-(3-methylpentyl)cyclohexane
CID 102305069
(3R)-1-methyl-3-propan-2-ylcyclohexane
CID 154523132
(5R)-1-(3,4-dimethylpentyl)-3,5-dimethylcyclohexane
CID 144902537
(1S)-1-methyl-3-(3-methylbutyl)cyclopentane
CID 148998562
1-(2,4-dimethylpentyl)-3-propan-2-ylcyclohexane;ethane
CID 142462854
5-methyl-2-(3-methylpentyl)piperidine
CID 112556928

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylbutane;1-methyl-3-(3-methylpentyl)cyclobutane;propan-2-ylcyclobutane?
The IUPAC name of ethane;2-methylbutane;1-methyl-3-(3-methylpentyl)cyclobutane;propan-2-ylcyclobutane (CID 143682617) is ethane;2-methylbutane;1-methyl-3-(3-methylpentyl)cyclobutane;propan-2-ylcyclobutane.
What is the SMILES notation for ethane;2-methylbutane;1-methyl-3-(3-methylpentyl)cyclobutane;propan-2-ylcyclobutane?
The canonical SMILES for ethane;2-methylbutane;1-methyl-3-(3-methylpentyl)cyclobutane;propan-2-ylcyclobutane is CC.CC.CC.CC(C)C1CCC1.CCC(C)C.CCC(C)CCC1CC(C)C1.
What is the InChIKey of ethane;2-methylbutane;1-methyl-3-(3-methylpentyl)cyclobutane;propan-2-ylcyclobutane?
The InChIKey is AFUGGVABWXOUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22.C7H14.C5H12.3C2H6/c1-4-9(2)5-6-11-7-10(3)8-11;1-6(2)7-4-3-5-7;1-4-5(2)3;3*1-2/h9-11H,4-8H2,1-3H3;6-7H,3-5H2,1-2H3;5H,4H2,1-3H3;3*1-2H3.
What are the key properties of ethane;2-methylbutane;1-methyl-3-(3-methylpentyl)cyclobutane;propan-2-ylcyclobutane?
ethane;2-methylbutane;1-methyl-3-(3-methylpentyl)cyclobutane;propan-2-ylcyclobutane has a molecular weight of 414.85 g/mol, XLogP of 11.43, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylbutane;1-methyl-3-(3-methylpentyl)cyclobutane;propan-2-ylcyclobutane is sourced from PubChem (CID 143682617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).