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

C24H44O4 — CID 66983847

IUPAC4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H44O4/c1-5-6-7-8-9-10-11-12-13-14-19-27-22(25)20-15-17-21(18-16-20)23(26)28-24(2,3)4/h20-21H,5-19H2,1-4H3
InChIKeyRCSYHEFIFBJPOU-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.60
Rot. Bonds13

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

4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate (PubChem CID 66983847) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate
PubChem CID66983847
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H44O4/c1-5-6-7-8-9-10-11-12-13-14-19-27-22(25)20-15-17-21(18-16-20)23(26)28-24(2,3)4/h20-21H,5-19H2,1-4H3
InChIKeyRCSYHEFIFBJPOU-UHFFFAOYSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.60
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-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983945
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
3-O-tert-butyl 1-O-hexyl 5-O-methyl cyclohexane-1,3,5-tricarboxylate
CID 143204425
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate
CID 66983826
nonyl cyclopentanecarboxylate
CID 575427
4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate
CID 91412233

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate (CID 66983847) is 4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate is CCCCCCCCCCCCOC(=O)C1CCC(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate?
The InChIKey is RCSYHEFIFBJPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-5-6-7-8-9-10-11-12-13-14-19-27-22(25)20-15-17-21(18-16-20)23(26)28-24(2,3)4/h20-21H,5-19H2,1-4H3.
What are the key properties of 4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate?
4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate has a molecular weight of 396.61 g/mol, XLogP of 6.60, 13 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-dodecyl cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 66983847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).