2-[[2-heptyl-6-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane

C31H38O4 — CID 87427337

IUPAC2-[[2-heptyl-6-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane
SMILESCCCCCCCc1cccc(C2=CCC(c3ccc(OCC4CO4)cc3)=CC2)c1OCC1CO1
InChIInChI=1S/C31H38O4/c1-2-3-4-5-6-8-26-9-7-10-30(31(26)35-22-29-21-34-29)25-13-11-23(12-14-25)24-15-17-27(18-16-24)32-19-28-20-33-28/h7,9-11,14-18,28-29H,2-6,8,12-13,19-22H2,1H3
InChIKeyFQTNPABLNPPLKB-UHFFFAOYSA-N
MW474.64 g/mol
LogP7.02
Rot. Bonds14

About 2-[[2-heptyl-6-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane

2-[[2-heptyl-6-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane (PubChem CID 87427337) has the molecular formula C31H38O4 and a molecular weight of 474.64 g/mol. Its IUPAC name is 2-[[2-heptyl-6-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2-heptyl-6-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane
PubChem CID87427337
Molecular FormulaC31H38O4
Molecular Weight474.64 g/mol
Exact Mass474.28
IUPAC Name2-[[2-heptyl-6-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane
SMILESCCCCCCCc1cccc(C2=CCC(c3ccc(OCC4CO4)cc3)=CC2)c1OCC1CO1
InChIInChI=1S/C31H38O4/c1-2-3-4-5-6-8-26-9-7-10-30(31(26)35-22-29-21-34-29)25-13-11-23(12-14-25)24-15-17-27(18-16-24)32-19-28-20-33-28/h7,9-11,14-18,28-29H,2-6,8,12-13,19-22H2,1H3
InChIKeyFQTNPABLNPPLKB-UHFFFAOYSA-N
XLogP7.02
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[[2-(2-ethylhexyl)-6-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane
CID 87427595
2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]-2-propylphenoxy]methyl]oxirane
CID 87427230
2-[(4-decylphenoxy)methyl]oxirane
CID 57169854
2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 150990294
2-[[2-dodecyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 141160352
2-[[2-hexyl-4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane
CID 87427696
[3-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)phenyl]phosphonic acid
CID 15151756
2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
CID 101313163
1-ethoxy-2-nonylbenzene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 88512513
butane;2-[(4-methylphenoxy)methyl]oxirane
CID 91527054
2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane
CID 101313228
2-[[2-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
CID 101313131

Frequently Asked Questions

What is the IUPAC name of 2-[[2-heptyl-6-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2-heptyl-6-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane (CID 87427337) is 2-[[2-heptyl-6-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2-heptyl-6-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2-heptyl-6-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane is CCCCCCCc1cccc(C2=CCC(c3ccc(OCC4CO4)cc3)=CC2)c1OCC1CO1.
What is the InChIKey of 2-[[2-heptyl-6-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane?
The InChIKey is FQTNPABLNPPLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O4/c1-2-3-4-5-6-8-26-9-7-10-30(31(26)35-22-29-21-34-29)25-13-11-23(12-14-25)24-15-17-27(18-16-24)32-19-28-20-33-28/h7,9-11,14-18,28-29H,2-6,8,12-13,19-22H2,1H3.
What are the key properties of 2-[[2-heptyl-6-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane?
2-[[2-heptyl-6-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane has a molecular weight of 474.64 g/mol, XLogP of 7.02, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-heptyl-6-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]phenoxy]methyl]oxirane is sourced from PubChem (CID 87427337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).