1,3-dimethylcyclobutane;1,3-dimethylcyclopentane;1,4-dimethylcyclopentene;1,2-dimethylcyclopropane;2,6-dimethylspiro[3.3]heptane;methane

C39H84 — CID 157153459

IUPAC1,3-dimethylcyclobutane;1,3-dimethylcyclopentane;1,4-dimethylcyclopentene;1,2-dimethylcyclopropane;2,6-dimethylspiro[3.3]heptane;methane
SMILESC.C.C.C.C.CC1=CCC(C)C1.CC1CC(C)C1.CC1CC1C.CC1CC2(C1)CC(C)C2.CC1CCC(C)C1
InChIInChI=1S/C9H16.C7H14.C7H12.C6H12.C5H10.5CH4/c1-7-3-9(4-7)5-8(2)6-9;2*1-6-3-4-7(2)5-6;1-5-3-6(2)4-5;1-4-3-5(4)2;;;;;/h7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;3,7H,4-5H2,1-2H3;5-6H,3-4H2,1-2H3;4-5H,3H2,1-2H3;5*1H4
InChIKeyALNLMOUXGYTRQT-UHFFFAOYSA-N
MW553.10 g/mol
LogP14.53
Rot. Bonds

About 1,3-dimethylcyclobutane;1,3-dimethylcyclopentane;1,4-dimethylcyclopentene;1,2-dimethylcyclopropane;2,6-dimethylspiro[3.3]heptane;methane

1,3-dimethylcyclobutane;1,3-dimethylcyclopentane;1,4-dimethylcyclopentene;1,2-dimethylcyclopropane;2,6-dimethylspiro[3.3]heptane;methane (PubChem CID 157153459) has the molecular formula C39H84 and a molecular weight of 553.10 g/mol. Its IUPAC name is 1,3-dimethylcyclobutane;1,3-dimethylcyclopentane;1,4-dimethylcyclopentene;1,2-dimethylcyclopropane;2,6-dimethylspiro[3.3]heptane;methane.

Molecular Properties

Compound Name1,3-dimethylcyclobutane;1,3-dimethylcyclopentane;1,4-dimethylcyclopentene;1,2-dimethylcyclopropane;2,6-dimethylspiro[3.3]heptane;methane
PubChem CID157153459
Molecular FormulaC39H84
Molecular Weight553.10 g/mol
Exact Mass552.66
IUPAC Name1,3-dimethylcyclobutane;1,3-dimethylcyclopentane;1,4-dimethylcyclopentene;1,2-dimethylcyclopropane;2,6-dimethylspiro[3.3]heptane;methane
SMILESC.C.C.C.C.CC1=CCC(C)C1.CC1CC(C)C1.CC1CC1C.CC1CC2(C1)CC(C)C2.CC1CCC(C)C1
InChIInChI=1S/C9H16.C7H14.C7H12.C6H12.C5H10.5CH4/c1-7-3-9(4-7)5-8(2)6-9;2*1-6-3-4-7(2)5-6;1-5-3-6(2)4-5;1-4-3-5(4)2;;;;;/h7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;3,7H,4-5H2,1-2H3;5-6H,3-4H2,1-2H3;4-5H,3H2,1-2H3;5*1H4
InChIKeyALNLMOUXGYTRQT-UHFFFAOYSA-N
XLogP14.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.10
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylcyclobutane;1,3-dimethylcyclopentane;1,4-dimethylcyclopentene;1,2-dimethylcyclopropane;2,6-dimethylspiro[3.3]heptane;methane?
The IUPAC name of 1,3-dimethylcyclobutane;1,3-dimethylcyclopentane;1,4-dimethylcyclopentene;1,2-dimethylcyclopropane;2,6-dimethylspiro[3.3]heptane;methane (CID 157153459) is 1,3-dimethylcyclobutane;1,3-dimethylcyclopentane;1,4-dimethylcyclopentene;1,2-dimethylcyclopropane;2,6-dimethylspiro[3.3]heptane;methane.
What is the SMILES notation for 1,3-dimethylcyclobutane;1,3-dimethylcyclopentane;1,4-dimethylcyclopentene;1,2-dimethylcyclopropane;2,6-dimethylspiro[3.3]heptane;methane?
The canonical SMILES for 1,3-dimethylcyclobutane;1,3-dimethylcyclopentane;1,4-dimethylcyclopentene;1,2-dimethylcyclopropane;2,6-dimethylspiro[3.3]heptane;methane is C.C.C.C.C.CC1=CCC(C)C1.CC1CC(C)C1.CC1CC1C.CC1CC2(C1)CC(C)C2.CC1CCC(C)C1.
What is the InChIKey of 1,3-dimethylcyclobutane;1,3-dimethylcyclopentane;1,4-dimethylcyclopentene;1,2-dimethylcyclopropane;2,6-dimethylspiro[3.3]heptane;methane?
The InChIKey is ALNLMOUXGYTRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16.C7H14.C7H12.C6H12.C5H10.5CH4/c1-7-3-9(4-7)5-8(2)6-9;2*1-6-3-4-7(2)5-6;1-5-3-6(2)4-5;1-4-3-5(4)2;;;;;/h7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;3,7H,4-5H2,1-2H3;5-6H,3-4H2,1-2H3;4-5H,3H2,1-2H3;5*1H4.
What are the key properties of 1,3-dimethylcyclobutane;1,3-dimethylcyclopentane;1,4-dimethylcyclopentene;1,2-dimethylcyclopropane;2,6-dimethylspiro[3.3]heptane;methane?
1,3-dimethylcyclobutane;1,3-dimethylcyclopentane;1,4-dimethylcyclopentene;1,2-dimethylcyclopropane;2,6-dimethylspiro[3.3]heptane;methane has a molecular weight of 553.10 g/mol, XLogP of 14.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylcyclobutane;1,3-dimethylcyclopentane;1,4-dimethylcyclopentene;1,2-dimethylcyclopropane;2,6-dimethylspiro[3.3]heptane;methane is sourced from PubChem (CID 157153459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).