1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate

C16H28O4 — CID 66984653

IUPAC1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
SMILESCCCCOC(=O)C1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28O4/c1-5-6-11-19-14(17)12-7-9-13(10-8-12)15(18)20-16(2,3)4/h12-13H,5-11H2,1-4H3
InChIKeyBAAYLHBWFWVMDB-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.48
Rot. Bonds5

About 1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate

1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate (PubChem CID 66984653) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
PubChem CID66984653
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
SMILESCCCCOC(=O)C1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28O4/c1-5-6-11-19-14(17)12-7-9-13(10-8-12)15(18)20-16(2,3)4/h12-13H,5-11H2,1-4H3
InChIKeyBAAYLHBWFWVMDB-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate
CID 66983847
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983945
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
4-O-tert-butyl 1-O-butyl 1-ethylcyclohexane-1,4-dicarboxylate
CID 118218260
tert-butyl cyclopropanecarboxylate
CID 157212632
butyl 4-carbonofluoridoylcyclohexane-1-carboxylate
CID 155468002
4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118066352
3-O-tert-butyl 1-O-hexyl 5-O-methyl cyclohexane-1,3,5-tricarboxylate
CID 143204425
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 57009798
butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate
CID 70829178

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate?
The IUPAC name of 1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate (CID 66984653) is 1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate is CCCCOC(=O)C1CCC(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate?
The InChIKey is BAAYLHBWFWVMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-6-11-19-14(17)12-7-9-13(10-8-12)15(18)20-16(2,3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of 1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate?
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate has a molecular weight of 284.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 66984653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).