3-[3,3-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-11-phenylundecyl]-7-oxabicyclo[4.1.0]heptane

C39H60O3 — CID 150987944

IUPAC3-[3,3-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-11-phenylundecyl]-7-oxabicyclo[4.1.0]heptane
SMILESc1ccc(CCCCCCCCC(CCC2CCC3OC3C2)(CCC2CCC3OC3C2)CCC2CCC3OC3C2)cc1
InChIInChI=1S/C39H60O3/c1(3-6-10-29-11-7-5-8-12-29)2-4-9-22-39(23-19-30-13-16-33-36(26-30)40-33,24-20-31-14-17-34-37(27-31)41-34)25-21-32-15-18-35-38(28-32)42-35/h5,7-8,11-12,30-38H,1-4,6,9-10,13-28H2
InChIKeyLRMHYRAFWDCUFG-UHFFFAOYSA-N
MW576.91 g/mol
LogP9.99
Rot. Bonds18

About 3-[3,3-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-11-phenylundecyl]-7-oxabicyclo[4.1.0]heptane

3-[3,3-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-11-phenylundecyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 150987944) has the molecular formula C39H60O3 and a molecular weight of 576.91 g/mol. Its IUPAC name is 3-[3,3-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-11-phenylundecyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[3,3-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-11-phenylundecyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID150987944
Molecular FormulaC39H60O3
Molecular Weight576.91 g/mol
Exact Mass576.45
IUPAC Name3-[3,3-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-11-phenylundecyl]-7-oxabicyclo[4.1.0]heptane
SMILESc1ccc(CCCCCCCCC(CCC2CCC3OC3C2)(CCC2CCC3OC3C2)CCC2CCC3OC3C2)cc1
InChIInChI=1S/C39H60O3/c1(3-6-10-29-11-7-5-8-12-29)2-4-9-22-39(23-19-30-13-16-33-36(26-30)40-33,24-20-31-14-17-34-37(27-31)41-34)25-21-32-15-18-35-38(28-32)42-35/h5,7-8,11-12,30-38H,1-4,6,9-10,13-28H2
InChIKeyLRMHYRAFWDCUFG-UHFFFAOYSA-N
XLogP9.99
TPSA37.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.91
LogP ≤ 59.99
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

5-cyclopropylpentylbenzene
CID 91089836
4-cyclopropylbutylbenzene
CID 10261592
3-(2-diphenylphosphorylethyl)-7-oxabicyclo[4.1.0]heptane
CID 89400452
2-(3-bromocyclopentyl)ethylbenzene
CID 64506703
1-cyclopropyl-6-phenylhexan-3-amine
CID 105157718
4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride
CID 70096793
3-(3-butoxy-12,12-dibutylhexadecyl)-7-oxabicyclo[4.1.0]heptane
CID 150470373
27,27-dimethyloctacosylbenzene
CID 140589361
(2S,5S)-2,5-bis(2-phenylethyl)oxolane
CID 11108749
4-phenylbutylbenzene
CID 141301927
CID 59344059
CID 59344059
4-(4-phenylbutyl)cyclohexan-1-one
CID 147953036

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-11-phenylundecyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[3,3-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-11-phenylundecyl]-7-oxabicyclo[4.1.0]heptane (CID 150987944) is 3-[3,3-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-11-phenylundecyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[3,3-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-11-phenylundecyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[3,3-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-11-phenylundecyl]-7-oxabicyclo[4.1.0]heptane is c1ccc(CCCCCCCCC(CCC2CCC3OC3C2)(CCC2CCC3OC3C2)CCC2CCC3OC3C2)cc1.
What is the InChIKey of 3-[3,3-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-11-phenylundecyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is LRMHYRAFWDCUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O3/c1(3-6-10-29-11-7-5-8-12-29)2-4-9-22-39(23-19-30-13-16-33-36(26-30)40-33,24-20-31-14-17-34-37(27-31)41-34)25-21-32-15-18-35-38(28-32)42-35/h5,7-8,11-12,30-38H,1-4,6,9-10,13-28H2.
What are the key properties of 3-[3,3-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-11-phenylundecyl]-7-oxabicyclo[4.1.0]heptane?
3-[3,3-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-11-phenylundecyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 576.91 g/mol, XLogP of 9.99, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-11-phenylundecyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 150987944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).