2-[cyclohexyl(ethoxy)methoxy]-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene

C25H44O2 — CID 123459837

IUPAC2-[cyclohexyl(ethoxy)methoxy]-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene
SMILESCCOC(OC1=CCC(C(CC(C)(C)C)C(C)(C)C)C=C1)C1CCCCC1
InChIInChI=1S/C25H44O2/c1-8-26-23(20-12-10-9-11-13-20)27-21-16-14-19(15-17-21)22(25(5,6)7)18-24(2,3)4/h14,16-17,19-20,22-23H,8-13,15,18H2,1-7H3
InChIKeyWJLYCPNHIAMSGV-UHFFFAOYSA-N
MW376.63 g/mol
LogP7.50
Rot. Bonds7

About 2-[cyclohexyl(ethoxy)methoxy]-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene

2-[cyclohexyl(ethoxy)methoxy]-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene (PubChem CID 123459837) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is 2-[cyclohexyl(ethoxy)methoxy]-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[cyclohexyl(ethoxy)methoxy]-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene
PubChem CID123459837
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Name2-[cyclohexyl(ethoxy)methoxy]-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene
SMILESCCOC(OC1=CCC(C(CC(C)(C)C)C(C)(C)C)C=C1)C1CCCCC1
InChIInChI=1S/C25H44O2/c1-8-26-23(20-12-10-9-11-13-20)27-21-16-14-19(15-17-21)22(25(5,6)7)18-24(2,3)4/h14,16-17,19-20,22-23H,8-13,15,18H2,1-7H3
InChIKeyWJLYCPNHIAMSGV-UHFFFAOYSA-N
XLogP7.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(ethoxy)methoxy]-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene?
The IUPAC name of 2-[cyclohexyl(ethoxy)methoxy]-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene (CID 123459837) is 2-[cyclohexyl(ethoxy)methoxy]-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-[cyclohexyl(ethoxy)methoxy]-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene?
The canonical SMILES for 2-[cyclohexyl(ethoxy)methoxy]-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene is CCOC(OC1=CCC(C(CC(C)(C)C)C(C)(C)C)C=C1)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl(ethoxy)methoxy]-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene?
The InChIKey is WJLYCPNHIAMSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O2/c1-8-26-23(20-12-10-9-11-13-20)27-21-16-14-19(15-17-21)22(25(5,6)7)18-24(2,3)4/h14,16-17,19-20,22-23H,8-13,15,18H2,1-7H3.
What are the key properties of 2-[cyclohexyl(ethoxy)methoxy]-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene?
2-[cyclohexyl(ethoxy)methoxy]-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene has a molecular weight of 376.63 g/mol, XLogP of 7.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(ethoxy)methoxy]-5-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 123459837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).