3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yloxy]hexyl]-7-oxabicyclo[4.1.0]heptane

C24H42O3 — CID 87897835

IUPAC3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yloxy]hexyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCCCC(CC1CCC2OC2C1)OC(CCCC)CC1CCC2OC2C1
InChIInChI=1S/C24H42O3/c1-3-5-7-19(13-17-9-11-21-23(15-17)26-21)25-20(8-6-4-2)14-18-10-12-22-24(16-18)27-22/h17-24H,3-16H2,1-2H3
InChIKeyYTBAYHRWYCNOOQ-UHFFFAOYSA-N
MW378.60 g/mol
LogP6.04
Rot. Bonds12

About 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yloxy]hexyl]-7-oxabicyclo[4.1.0]heptane

3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yloxy]hexyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 87897835) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yloxy]hexyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yloxy]hexyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID87897835
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yloxy]hexyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCCCC(CC1CCC2OC2C1)OC(CCCC)CC1CCC2OC2C1
InChIInChI=1S/C24H42O3/c1-3-5-7-19(13-17-9-11-21-23(15-17)26-21)25-20(8-6-4-2)14-18-10-12-22-24(16-18)27-22/h17-24H,3-16H2,1-2H3
InChIKeyYTBAYHRWYCNOOQ-UHFFFAOYSA-N
XLogP6.04
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trimethyl 1-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-2-yl silicate
CID 174784133
3-(3-butoxy-12,12-dibutylhexadecyl)-7-oxabicyclo[4.1.0]heptane
CID 150470373
3-[3-(1,1-dimethoxyethyl)undecyl]-7-oxabicyclo[4.1.0]heptane
CID 150483241
triethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)hexyl]silane
CID 164579765
3-(2-butylsulfanylethyl)-7-oxabicyclo[4.1.0]heptane
CID 71426549
tributyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane
CID 156717714
[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxohexan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59917820
3-(ethoxymethyl)-7-oxabicyclo[4.1.0]heptane
CID 23517822
3-[3-[tris(methylperoxy)methyl]undecyl]-7-oxabicyclo[4.1.0]heptane
CID 150365228
3-(3-methylpentyl)-7-oxabicyclo[4.1.0]heptane
CID 129014317
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,3,3-trimethylhexanoate
CID 118214259
CID 45052171
CID 45052171

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yloxy]hexyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yloxy]hexyl]-7-oxabicyclo[4.1.0]heptane (CID 87897835) is 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yloxy]hexyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yloxy]hexyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yloxy]hexyl]-7-oxabicyclo[4.1.0]heptane is CCCCC(CC1CCC2OC2C1)OC(CCCC)CC1CCC2OC2C1.
What is the InChIKey of 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yloxy]hexyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is YTBAYHRWYCNOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O3/c1-3-5-7-19(13-17-9-11-21-23(15-17)26-21)25-20(8-6-4-2)14-18-10-12-22-24(16-18)27-22/h17-24H,3-16H2,1-2H3.
What are the key properties of 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yloxy]hexyl]-7-oxabicyclo[4.1.0]heptane?
3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yloxy]hexyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 378.60 g/mol, XLogP of 6.04, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yloxy]hexyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 87897835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).