6-O-(2-ethyl-5-methylhexyl) 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate

C22H38O5 — CID 154981056

IUPAC6-O-(2-ethyl-5-methylhexyl) 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate
SMILESCCC(CCC(C)C)COC(=O)CCCCC(=O)OCC1CCC2OC2C1
InChIInChI=1S/C22H38O5/c1-4-17(10-9-16(2)3)14-25-21(23)7-5-6-8-22(24)26-15-18-11-12-19-20(13-18)27-19/h16-20H,4-15H2,1-3H3
InChIKeyCWLNWPVBOKUVGF-UHFFFAOYSA-N
MW382.54 g/mol
LogP4.66
Rot. Bonds13

About 6-O-(2-ethyl-5-methylhexyl) 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate

6-O-(2-ethyl-5-methylhexyl) 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate (PubChem CID 154981056) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 6-O-(2-ethyl-5-methylhexyl) 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate.

Molecular Properties

Compound Name6-O-(2-ethyl-5-methylhexyl) 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate
PubChem CID154981056
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name6-O-(2-ethyl-5-methylhexyl) 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate
SMILESCCC(CCC(C)C)COC(=O)CCCCC(=O)OCC1CCC2OC2C1
InChIInChI=1S/C22H38O5/c1-4-17(10-9-16(2)3)14-25-21(23)7-5-6-8-22(24)26-15-18-11-12-19-20(13-18)27-19/h16-20H,4-15H2,1-3H3
InChIKeyCWLNWPVBOKUVGF-UHFFFAOYSA-N
XLogP4.66
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-O-(2-ethyl-5-methylhexyl) 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate 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

1-O-[[(1R,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 6-O-[[(1R,3S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] hexanedioate
CID 98097153
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate
CID 160970130
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate
CID 118214261
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 10-methyl-2-(6-methylheptyl)undecanoate
CID 118214237
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3-(7-oxabicyclo[4.1.0]heptan-3-yl)propanoate
CID 59936733
bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate
CID 142748785
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3,4,4-trimethylpentanoate
CID 118260475
1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate
CID 91707008
2-ethylbutyl 12-methyltridecanoate
CID 24821354
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
CID 59330504
1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate
CID 91707019
1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 6-O-(7-oxabicyclo[4.1.0]hept-1-en-3-ylmethyl) hexanedioate
CID 147523132

Frequently Asked Questions

What is the IUPAC name of 6-O-(2-ethyl-5-methylhexyl) 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate?
The IUPAC name of 6-O-(2-ethyl-5-methylhexyl) 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate (CID 154981056) is 6-O-(2-ethyl-5-methylhexyl) 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate.
What is the SMILES notation for 6-O-(2-ethyl-5-methylhexyl) 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate?
The canonical SMILES for 6-O-(2-ethyl-5-methylhexyl) 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate is CCC(CCC(C)C)COC(=O)CCCCC(=O)OCC1CCC2OC2C1.
What is the InChIKey of 6-O-(2-ethyl-5-methylhexyl) 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate?
The InChIKey is CWLNWPVBOKUVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O5/c1-4-17(10-9-16(2)3)14-25-21(23)7-5-6-8-22(24)26-15-18-11-12-19-20(13-18)27-19/h16-20H,4-15H2,1-3H3.
What are the key properties of 6-O-(2-ethyl-5-methylhexyl) 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate?
6-O-(2-ethyl-5-methylhexyl) 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate has a molecular weight of 382.54 g/mol, XLogP of 4.66, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(2-ethyl-5-methylhexyl) 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate is sourced from PubChem (CID 154981056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).