cyclopropane;cyclopropane

C42H81+3 — CID 157309990

IUPACcyclopropane;cyclopropane
SMILESC1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.[CH+]1CC1.[CH+]1CC1.[CH+]1CC1
InChIInChI=1S/11C3H6.3C3H5/c14*1-2-3-1/h11*1-3H2;3*1H,2-3H2/q;;;;;;;;;;;3*+1
InChIKeyBCXSAELTRGHNHF-UHFFFAOYSA-N
MW586.11 g/mol
LogP15.83
Rot. Bonds

About cyclopropane;cyclopropane

cyclopropane;cyclopropane (PubChem CID 157309990) has the molecular formula C42H81+3 and a molecular weight of 586.11 g/mol. Its IUPAC name is cyclopropane;cyclopropane.

Molecular Properties

Compound Namecyclopropane;cyclopropane
PubChem CID157309990
Molecular FormulaC42H81+3
Molecular Weight586.11 g/mol
Exact Mass585.63
IUPAC Namecyclopropane;cyclopropane
SMILESC1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.[CH+]1CC1.[CH+]1CC1.[CH+]1CC1
InChIInChI=1S/11C3H6.3C3H5/c14*1-2-3-1/h11*1-3H2;3*1H,2-3H2/q;;;;;;;;;;;3*+1
InChIKeyBCXSAELTRGHNHF-UHFFFAOYSA-N
XLogP15.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.11
LogP ≤ 515.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopropane;cyclopropane?
The IUPAC name of cyclopropane;cyclopropane (CID 157309990) is cyclopropane;cyclopropane.
What is the SMILES notation for cyclopropane;cyclopropane?
The canonical SMILES for cyclopropane;cyclopropane is C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.C1CC1.[CH+]1CC1.[CH+]1CC1.[CH+]1CC1.
What is the InChIKey of cyclopropane;cyclopropane?
The InChIKey is BCXSAELTRGHNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/11C3H6.3C3H5/c14*1-2-3-1/h11*1-3H2;3*1H,2-3H2/q;;;;;;;;;;;3*+1.
What are the key properties of cyclopropane;cyclopropane?
cyclopropane;cyclopropane has a molecular weight of 586.11 g/mol, XLogP of 15.83, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;cyclopropane is sourced from PubChem (CID 157309990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).