tetracyclohexyl butane-1,2,3,4-tetracarboxylate

C32H50O8 — CID 91735158

IUPACtetracyclohexyl butane-1,2,3,4-tetracarboxylate
SMILESO=C(CC(C(=O)OC1CCCCC1)C(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C32H50O8/c33-29(37-23-13-5-1-6-14-23)21-27(31(35)39-25-17-9-3-10-18-25)28(32(36)40-26-19-11-4-12-20-26)22-30(34)38-24-15-7-2-8-16-24/h23-28H,1-22H2
InChIKeyPXXUBAZTNMWIGV-UHFFFAOYSA-N
MW562.74 g/mol
LogP6.50
Rot. Bonds11

About tetracyclohexyl butane-1,2,3,4-tetracarboxylate

tetracyclohexyl butane-1,2,3,4-tetracarboxylate (PubChem CID 91735158) has the molecular formula C32H50O8 and a molecular weight of 562.74 g/mol. Its IUPAC name is tetracyclohexyl butane-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetracyclohexyl butane-1,2,3,4-tetracarboxylate
PubChem CID91735158
Molecular FormulaC32H50O8
Molecular Weight562.74 g/mol
Exact Mass562.35
IUPAC Nametetracyclohexyl butane-1,2,3,4-tetracarboxylate
SMILESO=C(CC(C(=O)OC1CCCCC1)C(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C32H50O8/c33-29(37-23-13-5-1-6-14-23)21-27(31(35)39-25-17-9-3-10-18-25)28(32(36)40-26-19-11-4-12-20-26)22-30(34)38-24-15-7-2-8-16-24/h23-28H,1-22H2
InChIKeyPXXUBAZTNMWIGV-UHFFFAOYSA-N
XLogP6.50
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dicyclohexyl 2-aminobutanedioate chloride
CID 53312802
cyclohexyl (3S)-3,4-diamino-4-oxobutanoate
CID 101247028
cyclohexyl 3-chlorobutanoate
CID 19736706
cyclopentyl 4-hydroxy-3-(hydroxymethyl)butanoate
CID 156726795
cyclohexyl 3-cyclohexylbutanoate
CID 129263985
cyclohexyl 2-aminoacetate;hydrochloride
CID 14180607
cyclohexyl 2,4-diamino-4-oxobutanoate
CID 22005850
[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]azanium
CID 86325429
cyclohexyl 2-isocyanatoacetate
CID 167513762
cyclohexyl 3-iodo-2-methylpropanoate
CID 155283171
dicyclohexyl pentanedioate
CID 15593941
1-O-cyclohexyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-hydroxybutanedioate
CID 139675890

Frequently Asked Questions

What is the IUPAC name of tetracyclohexyl butane-1,2,3,4-tetracarboxylate?
The IUPAC name of tetracyclohexyl butane-1,2,3,4-tetracarboxylate (CID 91735158) is tetracyclohexyl butane-1,2,3,4-tetracarboxylate.
What is the SMILES notation for tetracyclohexyl butane-1,2,3,4-tetracarboxylate?
The canonical SMILES for tetracyclohexyl butane-1,2,3,4-tetracarboxylate is O=C(CC(C(=O)OC1CCCCC1)C(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1)OC1CCCCC1.
What is the InChIKey of tetracyclohexyl butane-1,2,3,4-tetracarboxylate?
The InChIKey is PXXUBAZTNMWIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O8/c33-29(37-23-13-5-1-6-14-23)21-27(31(35)39-25-17-9-3-10-18-25)28(32(36)40-26-19-11-4-12-20-26)22-30(34)38-24-15-7-2-8-16-24/h23-28H,1-22H2.
What are the key properties of tetracyclohexyl butane-1,2,3,4-tetracarboxylate?
tetracyclohexyl butane-1,2,3,4-tetracarboxylate has a molecular weight of 562.74 g/mol, XLogP of 6.50, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetracyclohexyl butane-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 91735158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).