1-[3-(3,3,3-trimethoxypropyl)nonyl]-7-oxabicyclo[4.1.0]heptane

C21H40O4 — CID 152699350

IUPAC1-[3-(3,3,3-trimethoxypropyl)nonyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCC(CCC(OC)(OC)OC)CCC12CCCCC1O2
InChIInChI=1S/C21H40O4/c1-5-6-7-8-11-18(14-17-21(22-2,23-3)24-4)13-16-20-15-10-9-12-19(20)25-20/h18-19H,5-17H2,1-4H3
InChIKeyZRFVESPIZHNEAA-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.44
Rot. Bonds14

About 1-[3-(3,3,3-trimethoxypropyl)nonyl]-7-oxabicyclo[4.1.0]heptane

1-[3-(3,3,3-trimethoxypropyl)nonyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 152699350) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 1-[3-(3,3,3-trimethoxypropyl)nonyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-[3-(3,3,3-trimethoxypropyl)nonyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID152699350
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name1-[3-(3,3,3-trimethoxypropyl)nonyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCC(CCC(OC)(OC)OC)CCC12CCCCC1O2
InChIInChI=1S/C21H40O4/c1-5-6-7-8-11-18(14-17-21(22-2,23-3)24-4)13-16-20-15-10-9-12-19(20)25-20/h18-19H,5-17H2,1-4H3
InChIKeyZRFVESPIZHNEAA-UHFFFAOYSA-N
XLogP5.44
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3,3-trimethoxypropyl)nonyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-[3-(3,3,3-trimethoxypropyl)nonyl]-7-oxabicyclo[4.1.0]heptane (CID 152699350) is 1-[3-(3,3,3-trimethoxypropyl)nonyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-[3-(3,3,3-trimethoxypropyl)nonyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-[3-(3,3,3-trimethoxypropyl)nonyl]-7-oxabicyclo[4.1.0]heptane is CCCCCCC(CCC(OC)(OC)OC)CCC12CCCCC1O2.
What is the InChIKey of 1-[3-(3,3,3-trimethoxypropyl)nonyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is ZRFVESPIZHNEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-5-6-7-8-11-18(14-17-21(22-2,23-3)24-4)13-16-20-15-10-9-12-19(20)25-20/h18-19H,5-17H2,1-4H3.
What are the key properties of 1-[3-(3,3,3-trimethoxypropyl)nonyl]-7-oxabicyclo[4.1.0]heptane?
1-[3-(3,3,3-trimethoxypropyl)nonyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 356.55 g/mol, XLogP of 5.44, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3,3-trimethoxypropyl)nonyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 152699350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).