3-[3-(1,1-dimethoxyethyl)undecyl]-7-oxabicyclo[4.1.0]heptane

C21H40O3 — CID 150483241

IUPAC3-[3-(1,1-dimethoxyethyl)undecyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCCC(CCC1CCC2OC2C1)C(C)(OC)OC
InChIInChI=1S/C21H40O3/c1-5-6-7-8-9-10-11-18(21(2,22-3)23-4)14-12-17-13-15-19-20(16-17)24-19/h17-20H,5-16H2,1-4H3
InChIKeyHUGSGRLPJVVYCV-UHFFFAOYSA-N
MW340.55 g/mol
LogP5.71
Rot. Bonds13

About 3-[3-(1,1-dimethoxyethyl)undecyl]-7-oxabicyclo[4.1.0]heptane

3-[3-(1,1-dimethoxyethyl)undecyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 150483241) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is 3-[3-(1,1-dimethoxyethyl)undecyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[3-(1,1-dimethoxyethyl)undecyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID150483241
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name3-[3-(1,1-dimethoxyethyl)undecyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCCC(CCC1CCC2OC2C1)C(C)(OC)OC
InChIInChI=1S/C21H40O3/c1-5-6-7-8-9-10-11-18(21(2,22-3)23-4)14-12-17-13-15-19-20(16-17)24-19/h17-20H,5-16H2,1-4H3
InChIKeyHUGSGRLPJVVYCV-UHFFFAOYSA-N
XLogP5.71
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

3-[3-[tris(methylperoxy)methyl]undecyl]-7-oxabicyclo[4.1.0]heptane
CID 150365228
3-(3-butoxy-12,12-dibutylhexadecyl)-7-oxabicyclo[4.1.0]heptane
CID 150470373
3-[2-(1,1-dimethoxyethyl)decyl]oxetane
CID 152701590
3-[3-(3-ethoxypentan-3-yl)-3-methoxyundecyl]-7-oxabicyclo[4.1.0]heptane
CID 150939977
5-(1,1-dimethoxyethyl)nonane
CID 139962185
3-[4-(1,1-dimethoxyethyl)dodecyl]-3-methyloxetane
CID 151843357
3-(3,3,3-trimethoxypropyl)-7-oxabicyclo[4.1.0]heptane
CID 146705904
3-(3-methylpentyl)-7-oxabicyclo[4.1.0]heptane
CID 129014317
4-(1,1-dimethoxyethyl)-1-(3-methoxypropoxy)dodecane
CID 151238395
2-(1,1-dimethoxyethyl)decan-1-amine
CID 151429563
dimethoxy-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-2-yl]silane
CID 173466306
2-methoxy-4-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-1-ol
CID 174911718

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-dimethoxyethyl)undecyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[3-(1,1-dimethoxyethyl)undecyl]-7-oxabicyclo[4.1.0]heptane (CID 150483241) is 3-[3-(1,1-dimethoxyethyl)undecyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[3-(1,1-dimethoxyethyl)undecyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[3-(1,1-dimethoxyethyl)undecyl]-7-oxabicyclo[4.1.0]heptane is CCCCCCCCC(CCC1CCC2OC2C1)C(C)(OC)OC.
What is the InChIKey of 3-[3-(1,1-dimethoxyethyl)undecyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is HUGSGRLPJVVYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3/c1-5-6-7-8-9-10-11-18(21(2,22-3)23-4)14-12-17-13-15-19-20(16-17)24-19/h17-20H,5-16H2,1-4H3.
What are the key properties of 3-[3-(1,1-dimethoxyethyl)undecyl]-7-oxabicyclo[4.1.0]heptane?
3-[3-(1,1-dimethoxyethyl)undecyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 340.55 g/mol, XLogP of 5.71, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-dimethoxyethyl)undecyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 150483241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).