1-[1-(2-cyclohexylethoxy)propoxy]-3-(2,5-dimethylhexan-3-yl)cyclohexa-1,3-diene

C25H44O2 — CID 123302404

IUPAC1-[1-(2-cyclohexylethoxy)propoxy]-3-(2,5-dimethylhexan-3-yl)cyclohexa-1,3-diene
SMILESCCC(OCCC1CCCCC1)OC1=CC(C(CC(C)C)C(C)C)=CCC1
InChIInChI=1S/C25H44O2/c1-6-25(26-16-15-21-11-8-7-9-12-21)27-23-14-10-13-22(18-23)24(20(4)5)17-19(2)3/h13,18-21,24-25H,6-12,14-17H2,1-5H3
InChIKeyAPEUWMQKXOLPJY-UHFFFAOYSA-N
MW376.63 g/mol
LogP7.65
Rot. Bonds11

About 1-[1-(2-cyclohexylethoxy)propoxy]-3-(2,5-dimethylhexan-3-yl)cyclohexa-1,3-diene

1-[1-(2-cyclohexylethoxy)propoxy]-3-(2,5-dimethylhexan-3-yl)cyclohexa-1,3-diene (PubChem CID 123302404) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is 1-[1-(2-cyclohexylethoxy)propoxy]-3-(2,5-dimethylhexan-3-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[1-(2-cyclohexylethoxy)propoxy]-3-(2,5-dimethylhexan-3-yl)cyclohexa-1,3-diene
PubChem CID123302404
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Name1-[1-(2-cyclohexylethoxy)propoxy]-3-(2,5-dimethylhexan-3-yl)cyclohexa-1,3-diene
SMILESCCC(OCCC1CCCCC1)OC1=CC(C(CC(C)C)C(C)C)=CCC1
InChIInChI=1S/C25H44O2/c1-6-25(26-16-15-21-11-8-7-9-12-21)27-23-14-10-13-22(18-23)24(20(4)5)17-19(2)3/h13,18-21,24-25H,6-12,14-17H2,1-5H3
InChIKeyAPEUWMQKXOLPJY-UHFFFAOYSA-N
XLogP7.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 57.65
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 1-[1-(2-cyclohexylethoxy)propoxy]-3-(2,5-dimethylhexan-3-yl)cyclohexa-1,3-diene?
The IUPAC name of 1-[1-(2-cyclohexylethoxy)propoxy]-3-(2,5-dimethylhexan-3-yl)cyclohexa-1,3-diene (CID 123302404) is 1-[1-(2-cyclohexylethoxy)propoxy]-3-(2,5-dimethylhexan-3-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-[1-(2-cyclohexylethoxy)propoxy]-3-(2,5-dimethylhexan-3-yl)cyclohexa-1,3-diene?
The canonical SMILES for 1-[1-(2-cyclohexylethoxy)propoxy]-3-(2,5-dimethylhexan-3-yl)cyclohexa-1,3-diene is CCC(OCCC1CCCCC1)OC1=CC(C(CC(C)C)C(C)C)=CCC1.
What is the InChIKey of 1-[1-(2-cyclohexylethoxy)propoxy]-3-(2,5-dimethylhexan-3-yl)cyclohexa-1,3-diene?
The InChIKey is APEUWMQKXOLPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O2/c1-6-25(26-16-15-21-11-8-7-9-12-21)27-23-14-10-13-22(18-23)24(20(4)5)17-19(2)3/h13,18-21,24-25H,6-12,14-17H2,1-5H3.
What are the key properties of 1-[1-(2-cyclohexylethoxy)propoxy]-3-(2,5-dimethylhexan-3-yl)cyclohexa-1,3-diene?
1-[1-(2-cyclohexylethoxy)propoxy]-3-(2,5-dimethylhexan-3-yl)cyclohexa-1,3-diene has a molecular weight of 376.63 g/mol, XLogP of 7.65, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyclohexylethoxy)propoxy]-3-(2,5-dimethylhexan-3-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 123302404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).