1-henicosyl-1-(1-henicosylcyclopropyl)oxycyclopropane

C48H94O — CID 18417136

IUPAC1-henicosyl-1-(1-henicosylcyclopropyl)oxycyclopropane
SMILESCCCCCCCCCCCCCCCCCCCCCC1(OC2(CCCCCCCCCCCCCCCCCCCCC)CC2)CC1
InChIInChI=1S/C48H94O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(43-44-47)49-48(45-46-48)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3
InChIKeyPDJZHDXBXNNAET-UHFFFAOYSA-N
MW687.28 g/mol
LogP17.71
Rot. Bonds42

About 1-henicosyl-1-(1-henicosylcyclopropyl)oxycyclopropane

1-henicosyl-1-(1-henicosylcyclopropyl)oxycyclopropane (PubChem CID 18417136) has the molecular formula C48H94O and a molecular weight of 687.28 g/mol. Its IUPAC name is 1-henicosyl-1-(1-henicosylcyclopropyl)oxycyclopropane.

Molecular Properties

Compound Name1-henicosyl-1-(1-henicosylcyclopropyl)oxycyclopropane
PubChem CID18417136
Molecular FormulaC48H94O
Molecular Weight687.28 g/mol
Exact Mass686.73
IUPAC Name1-henicosyl-1-(1-henicosylcyclopropyl)oxycyclopropane
SMILESCCCCCCCCCCCCCCCCCCCCCC1(OC2(CCCCCCCCCCCCCCCCCCCCC)CC2)CC1
InChIInChI=1S/C48H94O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(43-44-47)49-48(45-46-48)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3
InChIKeyPDJZHDXBXNNAET-UHFFFAOYSA-N
XLogP17.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds42
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.28
LogP ≤ 517.71
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-henicosyl-1-(1-henicosylcyclopropyl)oxycyclopropane?
The IUPAC name of 1-henicosyl-1-(1-henicosylcyclopropyl)oxycyclopropane (CID 18417136) is 1-henicosyl-1-(1-henicosylcyclopropyl)oxycyclopropane.
What is the SMILES notation for 1-henicosyl-1-(1-henicosylcyclopropyl)oxycyclopropane?
The canonical SMILES for 1-henicosyl-1-(1-henicosylcyclopropyl)oxycyclopropane is CCCCCCCCCCCCCCCCCCCCCC1(OC2(CCCCCCCCCCCCCCCCCCCCC)CC2)CC1.
What is the InChIKey of 1-henicosyl-1-(1-henicosylcyclopropyl)oxycyclopropane?
The InChIKey is PDJZHDXBXNNAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(43-44-47)49-48(45-46-48)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3.
What are the key properties of 1-henicosyl-1-(1-henicosylcyclopropyl)oxycyclopropane?
1-henicosyl-1-(1-henicosylcyclopropyl)oxycyclopropane has a molecular weight of 687.28 g/mol, XLogP of 17.71, 42 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-henicosyl-1-(1-henicosylcyclopropyl)oxycyclopropane is sourced from PubChem (CID 18417136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).