1-undecyl-1-(1-undecylcyclopropyl)oxycyclopropane

C28H54O — CID 57249534

IUPAC1-undecyl-1-(1-undecylcyclopropyl)oxycyclopropane
SMILESCCCCCCCCCCCC1(OC2(CCCCCCCCCCC)CC2)CC1
InChIInChI=1S/C28H54O/c1-3-5-7-9-11-13-15-17-19-21-27(23-24-27)29-28(25-26-28)22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
InChIKeyNKMALEWZBULENU-UHFFFAOYSA-N
MW406.74 g/mol
LogP9.91
Rot. Bonds22

About 1-undecyl-1-(1-undecylcyclopropyl)oxycyclopropane

1-undecyl-1-(1-undecylcyclopropyl)oxycyclopropane (PubChem CID 57249534) has the molecular formula C28H54O and a molecular weight of 406.74 g/mol. Its IUPAC name is 1-undecyl-1-(1-undecylcyclopropyl)oxycyclopropane.

Molecular Properties

Compound Name1-undecyl-1-(1-undecylcyclopropyl)oxycyclopropane
PubChem CID57249534
Molecular FormulaC28H54O
Molecular Weight406.74 g/mol
Exact Mass406.42
IUPAC Name1-undecyl-1-(1-undecylcyclopropyl)oxycyclopropane
SMILESCCCCCCCCCCCC1(OC2(CCCCCCCCCCC)CC2)CC1
InChIInChI=1S/C28H54O/c1-3-5-7-9-11-13-15-17-19-21-27(23-24-27)29-28(25-26-28)22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
InChIKeyNKMALEWZBULENU-UHFFFAOYSA-N
XLogP9.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-undecyl-1-(1-undecylcyclopropyl)oxycyclopropane?
The IUPAC name of 1-undecyl-1-(1-undecylcyclopropyl)oxycyclopropane (CID 57249534) is 1-undecyl-1-(1-undecylcyclopropyl)oxycyclopropane.
What is the SMILES notation for 1-undecyl-1-(1-undecylcyclopropyl)oxycyclopropane?
The canonical SMILES for 1-undecyl-1-(1-undecylcyclopropyl)oxycyclopropane is CCCCCCCCCCCC1(OC2(CCCCCCCCCCC)CC2)CC1.
What is the InChIKey of 1-undecyl-1-(1-undecylcyclopropyl)oxycyclopropane?
The InChIKey is NKMALEWZBULENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O/c1-3-5-7-9-11-13-15-17-19-21-27(23-24-27)29-28(25-26-28)22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3.
What are the key properties of 1-undecyl-1-(1-undecylcyclopropyl)oxycyclopropane?
1-undecyl-1-(1-undecylcyclopropyl)oxycyclopropane has a molecular weight of 406.74 g/mol, XLogP of 9.91, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-undecyl-1-(1-undecylcyclopropyl)oxycyclopropane is sourced from PubChem (CID 57249534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).