3-[2-[2-(2-methyloxan-4-yl)ethoxy]ethyl]-7-oxabicyclo[4.1.0]heptane

C16H28O3 — CID 129170875

IUPAC3-[2-[2-(2-methyloxan-4-yl)ethoxy]ethyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC1CC(CCOCCC2CCC3OC3C2)CCO1
InChIInChI=1S/C16H28O3/c1-12-10-14(6-9-18-12)5-8-17-7-4-13-2-3-15-16(11-13)19-15/h12-16H,2-11H2,1H3
InChIKeyXPLLJCJGEQMBKI-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.17
Rot. Bonds6

About 3-[2-[2-(2-methyloxan-4-yl)ethoxy]ethyl]-7-oxabicyclo[4.1.0]heptane

3-[2-[2-(2-methyloxan-4-yl)ethoxy]ethyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 129170875) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-[2-[2-(2-methyloxan-4-yl)ethoxy]ethyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[2-[2-(2-methyloxan-4-yl)ethoxy]ethyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID129170875
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name3-[2-[2-(2-methyloxan-4-yl)ethoxy]ethyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC1CC(CCOCCC2CCC3OC3C2)CCO1
InChIInChI=1S/C16H28O3/c1-12-10-14(6-9-18-12)5-8-17-7-4-13-2-3-15-16(11-13)19-15/h12-16H,2-11H2,1H3
InChIKeyXPLLJCJGEQMBKI-UHFFFAOYSA-N
XLogP3.17
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.17
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-[(2-methyloxan-4-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 145238126
[dimethyl-[2-(2-methyloxan-4-yl)ethyl]-λ4-sulfanyl]oxy-dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane
CID 163544853
5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate
CID 156511246
ethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 142894147
2-[butyl-[[butyl-[2-[2-(2-methyloxan-4-yl)acetyl]oxyethyl]amino]disulfanyl]amino]ethyl 2-(7-oxabicyclo[4.1.0]heptan-3-yl)acetate
CID 170107844
2-(propoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
CID 158695451
3-[5-ethyl-10-(2-methyloxan-4-yl)decan-2-yl]-7-oxabicyclo[4.1.0]heptane
CID 143374581
[4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 118214226
3-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 21422024
[dimethyl-[2-[(1R,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]ethyl]silyl]oxy-dimethyl-[2-[(1R,3S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]ethyl]silane
CID 99774411
[dimethyl-[2-[(1R,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]ethyl]silyl]oxy-dimethyl-[2-[(1R,3S,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]ethyl]silane
CID 99774414
trimethyl-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)butoxy]silane
CID 141284988

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-methyloxan-4-yl)ethoxy]ethyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[2-[2-(2-methyloxan-4-yl)ethoxy]ethyl]-7-oxabicyclo[4.1.0]heptane (CID 129170875) is 3-[2-[2-(2-methyloxan-4-yl)ethoxy]ethyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[2-[2-(2-methyloxan-4-yl)ethoxy]ethyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[2-[2-(2-methyloxan-4-yl)ethoxy]ethyl]-7-oxabicyclo[4.1.0]heptane is CC1CC(CCOCCC2CCC3OC3C2)CCO1.
What is the InChIKey of 3-[2-[2-(2-methyloxan-4-yl)ethoxy]ethyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is XPLLJCJGEQMBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-12-10-14(6-9-18-12)5-8-17-7-4-13-2-3-15-16(11-13)19-15/h12-16H,2-11H2,1H3.
What are the key properties of 3-[2-[2-(2-methyloxan-4-yl)ethoxy]ethyl]-7-oxabicyclo[4.1.0]heptane?
3-[2-[2-(2-methyloxan-4-yl)ethoxy]ethyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 268.40 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-methyloxan-4-yl)ethoxy]ethyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 129170875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).