3,4-dioctadecyl-7-oxabicyclo[4.1.0]heptane

C42H82O — CID 88774683

IUPAC3,4-dioctadecyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCCCCCCCCCCCCC1CC2OC2CC1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37-41-42(43-41)38-40(39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-42H,3-38H2,1-2H3
InChIKeyNTPKHQIZNWOZOR-UHFFFAOYSA-N
MW603.12 g/mol
LogP15.08
Rot. Bonds34

About 3,4-dioctadecyl-7-oxabicyclo[4.1.0]heptane

3,4-dioctadecyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 88774683) has the molecular formula C42H82O and a molecular weight of 603.12 g/mol. Its IUPAC name is 3,4-dioctadecyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3,4-dioctadecyl-7-oxabicyclo[4.1.0]heptane
PubChem CID88774683
Molecular FormulaC42H82O
Molecular Weight603.12 g/mol
Exact Mass602.64
IUPAC Name3,4-dioctadecyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCCCCCCCCCCCCC1CC2OC2CC1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37-41-42(43-41)38-40(39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-42H,3-38H2,1-2H3
InChIKeyNTPKHQIZNWOZOR-UHFFFAOYSA-N
XLogP15.08
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.12
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dioctadecyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3,4-dioctadecyl-7-oxabicyclo[4.1.0]heptane (CID 88774683) is 3,4-dioctadecyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3,4-dioctadecyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3,4-dioctadecyl-7-oxabicyclo[4.1.0]heptane is CCCCCCCCCCCCCCCCCCC1CC2OC2CC1CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3,4-dioctadecyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is NTPKHQIZNWOZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37-41-42(43-41)38-40(39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-42H,3-38H2,1-2H3.
What are the key properties of 3,4-dioctadecyl-7-oxabicyclo[4.1.0]heptane?
3,4-dioctadecyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 603.12 g/mol, XLogP of 15.08, 34 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dioctadecyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 88774683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).