tricyclohexyl propane-1,1,1-tricarboxylate

C24H38O6 — CID 141164819

IUPACtricyclohexyl propane-1,1,1-tricarboxylate
SMILESCCC(C(=O)OC1CCCCC1)(C(=O)OC1CCCCC1)C(=O)OC1CCCCC1
InChIInChI=1S/C24H38O6/c1-2-24(21(25)28-18-12-6-3-7-13-18,22(26)29-19-14-8-4-9-15-19)23(27)30-20-16-10-5-11-17-20/h18-20H,2-17H2,1H3
InChIKeyDSBVYBTYQLLFJC-UHFFFAOYSA-N
MW422.56 g/mol
LogP5.01
Rot. Bonds7

About tricyclohexyl propane-1,1,1-tricarboxylate

tricyclohexyl propane-1,1,1-tricarboxylate (PubChem CID 141164819) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is tricyclohexyl propane-1,1,1-tricarboxylate.

Molecular Properties

Compound Nametricyclohexyl propane-1,1,1-tricarboxylate
PubChem CID141164819
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Nametricyclohexyl propane-1,1,1-tricarboxylate
SMILESCCC(C(=O)OC1CCCCC1)(C(=O)OC1CCCCC1)C(=O)OC1CCCCC1
InChIInChI=1S/C24H38O6/c1-2-24(21(25)28-18-12-6-3-7-13-18,22(26)29-19-14-8-4-9-15-19)23(27)30-20-16-10-5-11-17-20/h18-20H,2-17H2,1H3
InChIKeyDSBVYBTYQLLFJC-UHFFFAOYSA-N
XLogP5.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 71201522
cyclohexyl propanoate;dihydrochloride
CID 172803130
pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 66603061
cycloheptyl 2-bromo-2,2-difluoroacetate
CID 135281025
cyclohexyl acetate;iodoethane
CID 174262238
tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate)
CID 159925265
cyclohexyl 3-cyclohexyl-2-ethyl-2-silylhexanoate
CID 173470078
cycloheptadecyl acetate
CID 57215828
cyclohexyl 2-methyl-2-propan-2-ylhexanoate
CID 144660072
butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate
CID 174949119

Frequently Asked Questions

What is the IUPAC name of tricyclohexyl propane-1,1,1-tricarboxylate?
The IUPAC name of tricyclohexyl propane-1,1,1-tricarboxylate (CID 141164819) is tricyclohexyl propane-1,1,1-tricarboxylate.
What is the SMILES notation for tricyclohexyl propane-1,1,1-tricarboxylate?
The canonical SMILES for tricyclohexyl propane-1,1,1-tricarboxylate is CCC(C(=O)OC1CCCCC1)(C(=O)OC1CCCCC1)C(=O)OC1CCCCC1.
What is the InChIKey of tricyclohexyl propane-1,1,1-tricarboxylate?
The InChIKey is DSBVYBTYQLLFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6/c1-2-24(21(25)28-18-12-6-3-7-13-18,22(26)29-19-14-8-4-9-15-19)23(27)30-20-16-10-5-11-17-20/h18-20H,2-17H2,1H3.
What are the key properties of tricyclohexyl propane-1,1,1-tricarboxylate?
tricyclohexyl propane-1,1,1-tricarboxylate has a molecular weight of 422.56 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclohexyl propane-1,1,1-tricarboxylate is sourced from PubChem (CID 141164819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).