(2,4-ditert-butylcyclohexyl) 2-but-2-en-2-yl-2,4-dimethylhexanoate

C26H48O2 — CID 144704905

IUPAC(2,4-ditert-butylcyclohexyl) 2-but-2-en-2-yl-2,4-dimethylhexanoate
SMILESCC=C(C)C(C)(CC(C)CC)C(=O)OC1CCC(C(C)(C)C)CC1C(C)(C)C
InChIInChI=1S/C26H48O2/c1-12-18(3)17-26(11,19(4)13-2)23(27)28-22-15-14-20(24(5,6)7)16-21(22)25(8,9)10/h13,18,20-22H,12,14-17H2,1-11H3
InChIKeyPDPVJEOQBNRJHQ-UHFFFAOYSA-N
MW392.67 g/mol
LogP7.82
Rot. Bonds6

About (2,4-ditert-butylcyclohexyl) 2-but-2-en-2-yl-2,4-dimethylhexanoate

(2,4-ditert-butylcyclohexyl) 2-but-2-en-2-yl-2,4-dimethylhexanoate (PubChem CID 144704905) has the molecular formula C26H48O2 and a molecular weight of 392.67 g/mol. Its IUPAC name is (2,4-ditert-butylcyclohexyl) 2-but-2-en-2-yl-2,4-dimethylhexanoate.

Molecular Properties

Compound Name(2,4-ditert-butylcyclohexyl) 2-but-2-en-2-yl-2,4-dimethylhexanoate
PubChem CID144704905
Molecular FormulaC26H48O2
Molecular Weight392.67 g/mol
Exact Mass392.37
IUPAC Name(2,4-ditert-butylcyclohexyl) 2-but-2-en-2-yl-2,4-dimethylhexanoate
SMILESCC=C(C)C(C)(CC(C)CC)C(=O)OC1CCC(C(C)(C)C)CC1C(C)(C)C
InChIInChI=1S/C26H48O2/c1-12-18(3)17-26(11,19(4)13-2)23(27)28-22-15-14-20(24(5,6)7)16-21(22)25(8,9)10/h13,18,20-22H,12,14-17H2,1-11H3
InChIKeyPDPVJEOQBNRJHQ-UHFFFAOYSA-N
XLogP7.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2,4-ditert-butylcyclohexyl) 2-but-2-en-2-yl-2,4-dimethylhexanoate with MolForge

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Related Compounds

(2,4-ditert-butyl-5-methylcyclohexyl) 2-ethyl-2,3-dimethylpentanoate
CID 144704863
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-acetyl-2-methylpentanoate
CID 124768239
4-tert-butyl-2-(2-methylpentoxy)cyclohexan-1-ol
CID 103284715
2-but-2-enyl-4-tert-butylcyclohexan-1-ol
CID 76919133
4-tert-butyl-2-(2-ethylbutyl)cyclohexan-1-ol
CID 82930226
1,3-ditert-butylcyclopentane;ethane
CID 161179598
cis-(1R,2S)-4-tert-butylcyclohexane-1,2-diol
CID 59686945
N-[[4-tert-butyl-2-(2-methylbutyl)cyclohexyl]methyl]propan-2-amine
CID 81030393
N-[[4-tert-butyl-2-(2-methylbutyl)cyclohexyl]methyl]-2-methylpropan-2-amine
CID 81021871
[4-[2-(4-acetyloxy-3-hydroxycyclohexyl)propan-2-yl]-2-hydroxycyclohexyl] acetate
CID 23158021
(4-methyl-2-nitrosohexan-2-yl)cycloheptane
CID 146428469
4-tert-butyl-2-(3-methylbutylsulfanyl)cyclohexane-1-carboxylic acid
CID 107760845

Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butylcyclohexyl) 2-but-2-en-2-yl-2,4-dimethylhexanoate?
The IUPAC name of (2,4-ditert-butylcyclohexyl) 2-but-2-en-2-yl-2,4-dimethylhexanoate (CID 144704905) is (2,4-ditert-butylcyclohexyl) 2-but-2-en-2-yl-2,4-dimethylhexanoate.
What is the SMILES notation for (2,4-ditert-butylcyclohexyl) 2-but-2-en-2-yl-2,4-dimethylhexanoate?
The canonical SMILES for (2,4-ditert-butylcyclohexyl) 2-but-2-en-2-yl-2,4-dimethylhexanoate is CC=C(C)C(C)(CC(C)CC)C(=O)OC1CCC(C(C)(C)C)CC1C(C)(C)C.
What is the InChIKey of (2,4-ditert-butylcyclohexyl) 2-but-2-en-2-yl-2,4-dimethylhexanoate?
The InChIKey is PDPVJEOQBNRJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O2/c1-12-18(3)17-26(11,19(4)13-2)23(27)28-22-15-14-20(24(5,6)7)16-21(22)25(8,9)10/h13,18,20-22H,12,14-17H2,1-11H3.
What are the key properties of (2,4-ditert-butylcyclohexyl) 2-but-2-en-2-yl-2,4-dimethylhexanoate?
(2,4-ditert-butylcyclohexyl) 2-but-2-en-2-yl-2,4-dimethylhexanoate has a molecular weight of 392.67 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butylcyclohexyl) 2-but-2-en-2-yl-2,4-dimethylhexanoate is sourced from PubChem (CID 144704905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).