3-(3-butoxy-12,12-dibutylhexadecyl)-7-oxabicyclo[4.1.0]heptane

C34H66O2 — CID 150470373

IUPAC3-(3-butoxy-12,12-dibutylhexadecyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCCOC(CCCCCCCCC(CCCC)(CCCC)CCCC)CCC1CCC2OC2C1
InChIInChI=1S/C34H66O2/c1-5-9-24-34(25-10-6-2,26-11-7-3)27-18-16-14-13-15-17-19-31(35-28-12-8-4)22-20-30-21-23-32-33(29-30)36-32/h30-33H,5-29H2,1-4H3
InChIKeyHRRBLSPXEBNROK-UHFFFAOYSA-N
MW506.90 g/mol
LogP11.20
Rot. Bonds25

About 3-(3-butoxy-12,12-dibutylhexadecyl)-7-oxabicyclo[4.1.0]heptane

3-(3-butoxy-12,12-dibutylhexadecyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 150470373) has the molecular formula C34H66O2 and a molecular weight of 506.90 g/mol. Its IUPAC name is 3-(3-butoxy-12,12-dibutylhexadecyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-(3-butoxy-12,12-dibutylhexadecyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID150470373
Molecular FormulaC34H66O2
Molecular Weight506.90 g/mol
Exact Mass506.51
IUPAC Name3-(3-butoxy-12,12-dibutylhexadecyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCCOC(CCCCCCCCC(CCCC)(CCCC)CCCC)CCC1CCC2OC2C1
InChIInChI=1S/C34H66O2/c1-5-9-24-34(25-10-6-2,26-11-7-3)27-18-16-14-13-15-17-19-31(35-28-12-8-4)22-20-30-21-23-32-33(29-30)36-32/h30-33H,5-29H2,1-4H3
InChIKeyHRRBLSPXEBNROK-UHFFFAOYSA-N
XLogP11.20
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.90
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3-butoxy-12,12-dibutylhexadecyl)-7-oxabicyclo[4.1.0]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(1,1-dimethoxyethyl)undecyl]-7-oxabicyclo[4.1.0]heptane
CID 150483241
3-[3-[tris(methylperoxy)methyl]undecyl]-7-oxabicyclo[4.1.0]heptane
CID 150365228
3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yloxy]hexyl]-7-oxabicyclo[4.1.0]heptane
CID 87897835
2-methoxy-4-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-1-ol
CID 174911718
1-methyl-4-(3-undecan-6-yloxypropyl)piperidine
CID 174499838
3-[19-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]nonadecyl]cyclohexan-1-ol
CID 89356895
3-(3-methylpentyl)-7-oxabicyclo[4.1.0]heptane
CID 129014317
3-[3-(3-ethoxypentan-3-yl)-3-methoxyundecyl]-7-oxabicyclo[4.1.0]heptane
CID 150939977
3-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl-tripropoxysilane
CID 21267597
[2-methyl-6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yl]oxysilane
CID 173466299
2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
CID 160512073
6-octoxyundecane
CID 20520524

Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxy-12,12-dibutylhexadecyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-(3-butoxy-12,12-dibutylhexadecyl)-7-oxabicyclo[4.1.0]heptane (CID 150470373) is 3-(3-butoxy-12,12-dibutylhexadecyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-(3-butoxy-12,12-dibutylhexadecyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-(3-butoxy-12,12-dibutylhexadecyl)-7-oxabicyclo[4.1.0]heptane is CCCCOC(CCCCCCCCC(CCCC)(CCCC)CCCC)CCC1CCC2OC2C1.
What is the InChIKey of 3-(3-butoxy-12,12-dibutylhexadecyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is HRRBLSPXEBNROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O2/c1-5-9-24-34(25-10-6-2,26-11-7-3)27-18-16-14-13-15-17-19-31(35-28-12-8-4)22-20-30-21-23-32-33(29-30)36-32/h30-33H,5-29H2,1-4H3.
What are the key properties of 3-(3-butoxy-12,12-dibutylhexadecyl)-7-oxabicyclo[4.1.0]heptane?
3-(3-butoxy-12,12-dibutylhexadecyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 506.90 g/mol, XLogP of 11.20, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxy-12,12-dibutylhexadecyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 150470373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).