cyclobutane;cycloheptane;bis(cyclohexane);cyclopentane;cyclopentene;cyclopropane;oxane

C41H80O — CID 158750848

IUPACcyclobutane;cycloheptane;bis(cyclohexane);cyclopentane;cyclopentene;cyclopropane;oxane
SMILESC1=CCCC1.C1CC1.C1CCC1.C1CCCC1.C1CCCCC1.C1CCCCC1.C1CCCCCC1.C1CCOCC1
InChIInChI=1S/C7H14.2C6H12.C5H10O.C5H10.C5H8.C4H8.C3H6/c1-2-4-6-7-5-3-1;3*1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-2-4-3-1;1-2-3-1/h1-7H2;2*1-6H2;1-5H2;1-5H2;1-2H,3-5H2;1-4H2;1-3H2
InChIKeyINLPOKUTHQSGQZ-UHFFFAOYSA-N
MW589.09 g/mol
LogP15.01
Rot. Bonds

About cyclobutane;cycloheptane;bis(cyclohexane);cyclopentane;cyclopentene;cyclopropane;oxane

cyclobutane;cycloheptane;bis(cyclohexane);cyclopentane;cyclopentene;cyclopropane;oxane (PubChem CID 158750848) has the molecular formula C41H80O and a molecular weight of 589.09 g/mol. Its IUPAC name is cyclobutane;cycloheptane;bis(cyclohexane);cyclopentane;cyclopentene;cyclopropane;oxane.

Molecular Properties

Compound Namecyclobutane;cycloheptane;bis(cyclohexane);cyclopentane;cyclopentene;cyclopropane;oxane
PubChem CID158750848
Molecular FormulaC41H80O
Molecular Weight589.09 g/mol
Exact Mass588.62
IUPAC Namecyclobutane;cycloheptane;bis(cyclohexane);cyclopentane;cyclopentene;cyclopropane;oxane
SMILESC1=CCCC1.C1CC1.C1CCC1.C1CCCC1.C1CCCCC1.C1CCCCC1.C1CCCCCC1.C1CCOCC1
InChIInChI=1S/C7H14.2C6H12.C5H10O.C5H10.C5H8.C4H8.C3H6/c1-2-4-6-7-5-3-1;3*1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-2-4-3-1;1-2-3-1/h1-7H2;2*1-6H2;1-5H2;1-5H2;1-2H,3-5H2;1-4H2;1-3H2
InChIKeyINLPOKUTHQSGQZ-UHFFFAOYSA-N
XLogP15.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.09
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 cyclobutane;cycloheptane;bis(cyclohexane);cyclopentane;cyclopentene;cyclopropane;oxane?
The IUPAC name of cyclobutane;cycloheptane;bis(cyclohexane);cyclopentane;cyclopentene;cyclopropane;oxane (CID 158750848) is cyclobutane;cycloheptane;bis(cyclohexane);cyclopentane;cyclopentene;cyclopropane;oxane.
What is the SMILES notation for cyclobutane;cycloheptane;bis(cyclohexane);cyclopentane;cyclopentene;cyclopropane;oxane?
The canonical SMILES for cyclobutane;cycloheptane;bis(cyclohexane);cyclopentane;cyclopentene;cyclopropane;oxane is C1=CCCC1.C1CC1.C1CCC1.C1CCCC1.C1CCCCC1.C1CCCCC1.C1CCCCCC1.C1CCOCC1.
What is the InChIKey of cyclobutane;cycloheptane;bis(cyclohexane);cyclopentane;cyclopentene;cyclopropane;oxane?
The InChIKey is INLPOKUTHQSGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.2C6H12.C5H10O.C5H10.C5H8.C4H8.C3H6/c1-2-4-6-7-5-3-1;3*1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-2-4-3-1;1-2-3-1/h1-7H2;2*1-6H2;1-5H2;1-5H2;1-2H,3-5H2;1-4H2;1-3H2.
What are the key properties of cyclobutane;cycloheptane;bis(cyclohexane);cyclopentane;cyclopentene;cyclopropane;oxane?
cyclobutane;cycloheptane;bis(cyclohexane);cyclopentane;cyclopentene;cyclopropane;oxane has a molecular weight of 589.09 g/mol, XLogP of 15.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;cycloheptane;bis(cyclohexane);cyclopentane;cyclopentene;cyclopropane;oxane is sourced from PubChem (CID 158750848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).