2-[cyclooctyl-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane

C32H40O4 — CID 87633294

IUPAC2-[cyclooctyl-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane
SMILESC1=C(c2cccc(OC(C3CCCCCCC3)C3CO3)c2)CCC(c2ccc(OCC3CO3)cc2)C1
InChIInChI=1S/C32H40O4/c1-2-4-7-26(8-5-3-1)32(31-22-35-31)36-29-10-6-9-27(19-29)25-13-11-23(12-14-25)24-15-17-28(18-16-24)33-20-30-21-34-30/h6,9-10,13,15-19,23,26,30-32H,1-5,7-8,11-12,14,20-22H2
InChIKeyKQRQJEXJUOLZFO-UHFFFAOYSA-N
MW488.67 g/mol
LogP7.32
Rot. Bonds9

About 2-[cyclooctyl-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane

2-[cyclooctyl-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane (PubChem CID 87633294) has the molecular formula C32H40O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is 2-[cyclooctyl-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[cyclooctyl-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane
PubChem CID87633294
Molecular FormulaC32H40O4
Molecular Weight488.67 g/mol
Exact Mass488.29
IUPAC Name2-[cyclooctyl-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane
SMILESC1=C(c2cccc(OC(C3CCCCCCC3)C3CO3)c2)CCC(c2ccc(OCC3CO3)cc2)C1
InChIInChI=1S/C32H40O4/c1-2-4-7-26(8-5-3-1)32(31-22-35-31)36-29-10-6-9-27(19-29)25-13-11-23(12-14-25)24-15-17-28(18-16-24)33-20-30-21-34-30/h6,9-10,13,15-19,23,26,30-32H,1-5,7-8,11-12,14,20-22H2
InChIKeyKQRQJEXJUOLZFO-UHFFFAOYSA-N
XLogP7.32
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[cyclooctyl-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane with MolForge

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Related Compounds

2-[[2-hexyl-4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane
CID 87427696
2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane
CID 87427174
2-[2-[2-ethyl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane
CID 87440868
2-[3-[2-methyl-4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane
CID 87427287
2-[1-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,3-dien-1-yl]phenoxy]octyl]oxirane
CID 87427665
2-[6-[2-methyl-4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]cyclohexen-1-yl]phenoxy]hexyl]oxirane
CID 87427418
2-[4-[4-[4-(2-hydroxyethoxy)phenyl]cyclohex-3-en-1-yl]phenoxy]ethanol
CID 67512320
4-[4-(cyclohexylmethoxy)phenyl]cyclohexene-1-carbonitrile
CID 142043979
2-methyl-3-[1-[2-methyl-4-[4-[4-[1-[(3-methyloxiran-2-yl)methoxy]ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane
CID 87427655
7-oxabicyclo[4.1.0]heptane;2-(phenoxymethyl)oxirane
CID 158637466
2-[[4-[4-[3-methyl-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]phenoxy]methyl]oxirane
CID 146617257
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176

Frequently Asked Questions

What is the IUPAC name of 2-[cyclooctyl-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[cyclooctyl-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane (CID 87633294) is 2-[cyclooctyl-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[cyclooctyl-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[cyclooctyl-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane is C1=C(c2cccc(OC(C3CCCCCCC3)C3CO3)c2)CCC(c2ccc(OCC3CO3)cc2)C1.
What is the InChIKey of 2-[cyclooctyl-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane?
The InChIKey is KQRQJEXJUOLZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O4/c1-2-4-7-26(8-5-3-1)32(31-22-35-31)36-29-10-6-9-27(19-29)25-13-11-23(12-14-25)24-15-17-28(18-16-24)33-20-30-21-34-30/h6,9-10,13,15-19,23,26,30-32H,1-5,7-8,11-12,14,20-22H2.
What are the key properties of 2-[cyclooctyl-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane?
2-[cyclooctyl-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane has a molecular weight of 488.67 g/mol, XLogP of 7.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclooctyl-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane is sourced from PubChem (CID 87633294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).