2-[5-(2,5,5-trimethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyoxane

C20H34O2 — CID 123513585

IUPAC2-[5-(2,5,5-trimethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyoxane
SMILESCC(C)C(CC(C)(C)C)C1=CC=CC(OC2CCCCO2)C1
InChIInChI=1S/C20H34O2/c1-15(2)18(14-20(3,4)5)16-9-8-10-17(13-16)22-19-11-6-7-12-21-19/h8-10,15,17-19H,6-7,11-14H2,1-5H3
InChIKeyWGTNJANZPUFGRR-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.49
Rot. Bonds5

About 2-[5-(2,5,5-trimethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyoxane

2-[5-(2,5,5-trimethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyoxane (PubChem CID 123513585) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 2-[5-(2,5,5-trimethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyoxane.

Molecular Properties

Compound Name2-[5-(2,5,5-trimethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyoxane
PubChem CID123513585
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name2-[5-(2,5,5-trimethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyoxane
SMILESCC(C)C(CC(C)(C)C)C1=CC=CC(OC2CCCCO2)C1
InChIInChI=1S/C20H34O2/c1-15(2)18(14-20(3,4)5)16-9-8-10-17(13-16)22-19-11-6-7-12-21-19/h8-10,15,17-19H,6-7,11-14H2,1-5H3
InChIKeyWGTNJANZPUFGRR-UHFFFAOYSA-N
XLogP5.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,5,5-trimethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyoxane?
The IUPAC name of 2-[5-(2,5,5-trimethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyoxane (CID 123513585) is 2-[5-(2,5,5-trimethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyoxane.
What is the SMILES notation for 2-[5-(2,5,5-trimethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyoxane?
The canonical SMILES for 2-[5-(2,5,5-trimethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyoxane is CC(C)C(CC(C)(C)C)C1=CC=CC(OC2CCCCO2)C1.
What is the InChIKey of 2-[5-(2,5,5-trimethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyoxane?
The InChIKey is WGTNJANZPUFGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-15(2)18(14-20(3,4)5)16-9-8-10-17(13-16)22-19-11-6-7-12-21-19/h8-10,15,17-19H,6-7,11-14H2,1-5H3.
What are the key properties of 2-[5-(2,5,5-trimethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyoxane?
2-[5-(2,5,5-trimethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyoxane has a molecular weight of 306.49 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,5,5-trimethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyoxane is sourced from PubChem (CID 123513585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).