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

C18H32O4 — CID 118218260

IUPAC4-O-tert-butyl 1-O-butyl 1-ethylcyclohexane-1,4-dicarboxylate
SMILESCCCCOC(=O)C1(CC)CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H32O4/c1-6-8-13-21-16(20)18(7-2)11-9-14(10-12-18)15(19)22-17(3,4)5/h14H,6-13H2,1-5H3
InChIKeyCRQKMKLTWKSSFB-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.26
Rot. Bonds6

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

4-O-tert-butyl 1-O-butyl 1-ethylcyclohexane-1,4-dicarboxylate (PubChem CID 118218260) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-butyl 1-ethylcyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-butyl 1-ethylcyclohexane-1,4-dicarboxylate
PubChem CID118218260
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name4-O-tert-butyl 1-O-butyl 1-ethylcyclohexane-1,4-dicarboxylate
SMILESCCCCOC(=O)C1(CC)CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H32O4/c1-6-8-13-21-16(20)18(7-2)11-9-14(10-12-18)15(19)22-17(3,4)5/h14H,6-13H2,1-5H3
InChIKeyCRQKMKLTWKSSFB-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.26
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

1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
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
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 23444208
4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate
CID 146665710
3-O-tert-butyl 1-O-hexyl 5-O-methyl cyclohexane-1,3,5-tricarboxylate
CID 143204425
butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate
CID 176639183
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate
CID 66983826
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 57009798
1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate
CID 118208088

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-butyl 1-ethylcyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-butyl 1-ethylcyclohexane-1,4-dicarboxylate (CID 118218260) is 4-O-tert-butyl 1-O-butyl 1-ethylcyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-butyl 1-ethylcyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-butyl 1-ethylcyclohexane-1,4-dicarboxylate is CCCCOC(=O)C1(CC)CCC(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-O-tert-butyl 1-O-butyl 1-ethylcyclohexane-1,4-dicarboxylate?
The InChIKey is CRQKMKLTWKSSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-8-13-21-16(20)18(7-2)11-9-14(10-12-18)15(19)22-17(3,4)5/h14H,6-13H2,1-5H3.
What are the key properties of 4-O-tert-butyl 1-O-butyl 1-ethylcyclohexane-1,4-dicarboxylate?
4-O-tert-butyl 1-O-butyl 1-ethylcyclohexane-1,4-dicarboxylate has a molecular weight of 312.45 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-butyl 1-ethylcyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 118218260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).