2-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxyethyl 4-(2,5-dimethylhexan-3-yl)cyclohexa-1,5-diene-1-carboxylate

C27H42O3 — CID 123867353

IUPAC2-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxyethyl 4-(2,5-dimethylhexan-3-yl)cyclohexa-1,5-diene-1-carboxylate
SMILESCC(C)CC(C(C)C)C1C=CC(C(=O)OCCOC2=CC=C(C(C)(C)C)CC2)=CC1
InChIInChI=1S/C27H42O3/c1-19(2)18-25(20(3)4)21-8-10-22(11-9-21)26(28)30-17-16-29-24-14-12-23(13-15-24)27(5,6)7/h8,10-12,14,19-21,25H,9,13,15-18H2,1-7H3
InChIKeyAFPZEMBWUWDOOJ-UHFFFAOYSA-N
MW414.63 g/mol
LogP7.02
Rot. Bonds9

About 2-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxyethyl 4-(2,5-dimethylhexan-3-yl)cyclohexa-1,5-diene-1-carboxylate

2-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxyethyl 4-(2,5-dimethylhexan-3-yl)cyclohexa-1,5-diene-1-carboxylate (PubChem CID 123867353) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxyethyl 4-(2,5-dimethylhexan-3-yl)cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxyethyl 4-(2,5-dimethylhexan-3-yl)cyclohexa-1,5-diene-1-carboxylate
PubChem CID123867353
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Name2-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxyethyl 4-(2,5-dimethylhexan-3-yl)cyclohexa-1,5-diene-1-carboxylate
SMILESCC(C)CC(C(C)C)C1C=CC(C(=O)OCCOC2=CC=C(C(C)(C)C)CC2)=CC1
InChIInChI=1S/C27H42O3/c1-19(2)18-25(20(3)4)21-8-10-22(11-9-21)26(28)30-17-16-29-24-14-12-23(13-15-24)27(5,6)7/h8,10-12,14,19-21,25H,9,13,15-18H2,1-7H3
InChIKeyAFPZEMBWUWDOOJ-UHFFFAOYSA-N
XLogP7.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxyethyl 4-(2,5-dimethylhexan-3-yl)cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of 2-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxyethyl 4-(2,5-dimethylhexan-3-yl)cyclohexa-1,5-diene-1-carboxylate (CID 123867353) is 2-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxyethyl 4-(2,5-dimethylhexan-3-yl)cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for 2-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxyethyl 4-(2,5-dimethylhexan-3-yl)cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for 2-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxyethyl 4-(2,5-dimethylhexan-3-yl)cyclohexa-1,5-diene-1-carboxylate is CC(C)CC(C(C)C)C1C=CC(C(=O)OCCOC2=CC=C(C(C)(C)C)CC2)=CC1.
What is the InChIKey of 2-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxyethyl 4-(2,5-dimethylhexan-3-yl)cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is AFPZEMBWUWDOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O3/c1-19(2)18-25(20(3)4)21-8-10-22(11-9-21)26(28)30-17-16-29-24-14-12-23(13-15-24)27(5,6)7/h8,10-12,14,19-21,25H,9,13,15-18H2,1-7H3.
What are the key properties of 2-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxyethyl 4-(2,5-dimethylhexan-3-yl)cyclohexa-1,5-diene-1-carboxylate?
2-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxyethyl 4-(2,5-dimethylhexan-3-yl)cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 414.63 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexa-1,3-dien-1-yl)oxyethyl 4-(2,5-dimethylhexan-3-yl)cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 123867353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).