3-[3-(3-ethoxypentan-3-yl)-3-methoxyundecyl]-7-oxabicyclo[4.1.0]heptane

C25H48O3 — CID 150939977

IUPAC3-[3-(3-ethoxypentan-3-yl)-3-methoxyundecyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCCC(CCC1CCC2OC2C1)(OC)C(CC)(CC)OCC
InChIInChI=1S/C25H48O3/c1-6-10-11-12-13-14-18-25(26-5,24(7-2,8-3)27-9-4)19-17-21-15-16-22-23(20-21)28-22/h21-23H,6-20H2,1-5H3
InChIKeyLHVJLYQSQLFJAP-UHFFFAOYSA-N
MW396.66 g/mol
LogP7.07
Rot. Bonds16

About 3-[3-(3-ethoxypentan-3-yl)-3-methoxyundecyl]-7-oxabicyclo[4.1.0]heptane

3-[3-(3-ethoxypentan-3-yl)-3-methoxyundecyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 150939977) has the molecular formula C25H48O3 and a molecular weight of 396.66 g/mol. Its IUPAC name is 3-[3-(3-ethoxypentan-3-yl)-3-methoxyundecyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[3-(3-ethoxypentan-3-yl)-3-methoxyundecyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID150939977
Molecular FormulaC25H48O3
Molecular Weight396.66 g/mol
Exact Mass396.36
IUPAC Name3-[3-(3-ethoxypentan-3-yl)-3-methoxyundecyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCCC(CCC1CCC2OC2C1)(OC)C(CC)(CC)OCC
InChIInChI=1S/C25H48O3/c1-6-10-11-12-13-14-18-25(26-5,24(7-2,8-3)27-9-4)19-17-21-15-16-22-23(20-21)28-22/h21-23H,6-20H2,1-5H3
InChIKeyLHVJLYQSQLFJAP-UHFFFAOYSA-N
XLogP7.07
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

3-(3,3,3-trimethoxypropyl)-7-oxabicyclo[4.1.0]heptane
CID 146705904
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-[3-(2-methoxy-2-methylbutyl)-3,5,5-trimethyloctyl]-7-oxabicyclo[4.1.0]heptane
CID 59944626
3-(3-butoxy-12,12-dibutylhexadecyl)-7-oxabicyclo[4.1.0]heptane
CID 150470373
[2-methyl-6-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yl]oxysilane
CID 173466299
tributyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane
CID 156717714
3-(2-butylsulfanylethyl)-7-oxabicyclo[4.1.0]heptane
CID 71426549
3-(7-oxabicyclo[4.1.0]heptan-3-yl)propyl-tripropoxysilane
CID 21267597
CID 22630444
CID 22630444
2-(butoxymethyl)oxirane;2-nonyloxirane;2-pentyloxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
CID 160512073
3-[3,3-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-11-phenylundecyl]-7-oxabicyclo[4.1.0]heptane
CID 150987944

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethoxypentan-3-yl)-3-methoxyundecyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[3-(3-ethoxypentan-3-yl)-3-methoxyundecyl]-7-oxabicyclo[4.1.0]heptane (CID 150939977) is 3-[3-(3-ethoxypentan-3-yl)-3-methoxyundecyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[3-(3-ethoxypentan-3-yl)-3-methoxyundecyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[3-(3-ethoxypentan-3-yl)-3-methoxyundecyl]-7-oxabicyclo[4.1.0]heptane is CCCCCCCCC(CCC1CCC2OC2C1)(OC)C(CC)(CC)OCC.
What is the InChIKey of 3-[3-(3-ethoxypentan-3-yl)-3-methoxyundecyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is LHVJLYQSQLFJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O3/c1-6-10-11-12-13-14-18-25(26-5,24(7-2,8-3)27-9-4)19-17-21-15-16-22-23(20-21)28-22/h21-23H,6-20H2,1-5H3.
What are the key properties of 3-[3-(3-ethoxypentan-3-yl)-3-methoxyundecyl]-7-oxabicyclo[4.1.0]heptane?
3-[3-(3-ethoxypentan-3-yl)-3-methoxyundecyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 396.66 g/mol, XLogP of 7.07, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-ethoxypentan-3-yl)-3-methoxyundecyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 150939977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).