2-(1-cyclohexyloxy-2,2-dimethylbutoxy)-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene

C27H48O2 — CID 123936924

IUPAC2-(1-cyclohexyloxy-2,2-dimethylbutoxy)-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene
SMILESCCC(C)(C)C(OC1=CCC(C(CC(C)(C)C)C(C)C)C=C1)OC1CCCCC1
InChIInChI=1S/C27H48O2/c1-9-27(7,8)25(28-22-13-11-10-12-14-22)29-23-17-15-21(16-18-23)24(20(2)3)19-26(4,5)6/h15,17-18,20-22,24-25H,9-14,16,19H2,1-8H3
InChIKeyTYVUPYJQTBUYOO-UHFFFAOYSA-N
MW404.68 g/mol
LogP8.28
Rot. Bonds9

About 2-(1-cyclohexyloxy-2,2-dimethylbutoxy)-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene

2-(1-cyclohexyloxy-2,2-dimethylbutoxy)-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene (PubChem CID 123936924) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is 2-(1-cyclohexyloxy-2,2-dimethylbutoxy)-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(1-cyclohexyloxy-2,2-dimethylbutoxy)-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene
PubChem CID123936924
Molecular FormulaC27H48O2
Molecular Weight404.68 g/mol
Exact Mass404.37
IUPAC Name2-(1-cyclohexyloxy-2,2-dimethylbutoxy)-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene
SMILESCCC(C)(C)C(OC1=CCC(C(CC(C)(C)C)C(C)C)C=C1)OC1CCCCC1
InChIInChI=1S/C27H48O2/c1-9-27(7,8)25(28-22-13-11-10-12-14-22)29-23-17-15-21(16-18-23)24(20(2)3)19-26(4,5)6/h15,17-18,20-22,24-25H,9-14,16,19H2,1-8H3
InChIKeyTYVUPYJQTBUYOO-UHFFFAOYSA-N
XLogP8.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 58.28
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-(1-cyclohexyloxy-2,2-dimethylbutoxy)-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene?
The IUPAC name of 2-(1-cyclohexyloxy-2,2-dimethylbutoxy)-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene (CID 123936924) is 2-(1-cyclohexyloxy-2,2-dimethylbutoxy)-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(1-cyclohexyloxy-2,2-dimethylbutoxy)-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(1-cyclohexyloxy-2,2-dimethylbutoxy)-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene is CCC(C)(C)C(OC1=CCC(C(CC(C)(C)C)C(C)C)C=C1)OC1CCCCC1.
What is the InChIKey of 2-(1-cyclohexyloxy-2,2-dimethylbutoxy)-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene?
The InChIKey is TYVUPYJQTBUYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O2/c1-9-27(7,8)25(28-22-13-11-10-12-14-22)29-23-17-15-21(16-18-23)24(20(2)3)19-26(4,5)6/h15,17-18,20-22,24-25H,9-14,16,19H2,1-8H3.
What are the key properties of 2-(1-cyclohexyloxy-2,2-dimethylbutoxy)-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene?
2-(1-cyclohexyloxy-2,2-dimethylbutoxy)-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene has a molecular weight of 404.68 g/mol, XLogP of 8.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyloxy-2,2-dimethylbutoxy)-5-(2,5,5-trimethylhexan-3-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 123936924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).