trityl 4-formylcyclohexane-1-carboxylate

C27H26O3 — CID 121274830

IUPACtrityl 4-formylcyclohexane-1-carboxylate
SMILESO=CC1CCC(C(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H26O3/c28-20-21-16-18-22(19-17-21)26(29)30-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,20-22H,16-19H2
InChIKeyAWZJKGNZZBZXMW-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.53
Rot. Bonds6

About trityl 4-formylcyclohexane-1-carboxylate

trityl 4-formylcyclohexane-1-carboxylate (PubChem CID 121274830) has the molecular formula C27H26O3 and a molecular weight of 398.50 g/mol. Its IUPAC name is trityl 4-formylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrityl 4-formylcyclohexane-1-carboxylate
PubChem CID121274830
Molecular FormulaC27H26O3
Molecular Weight398.50 g/mol
Exact Mass398.19
IUPAC Nametrityl 4-formylcyclohexane-1-carboxylate
SMILESO=CC1CCC(C(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H26O3/c28-20-21-16-18-22(19-17-21)26(29)30-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,20-22H,16-19H2
InChIKeyAWZJKGNZZBZXMW-UHFFFAOYSA-N
XLogP5.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

trityl cyclopropanecarboxylate
CID 75455178
benzyl 4-formylcyclohexane-1-carboxylate;benzyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;dichloromethane
CID 157283088
ditrityl but-2-enedioate
CID 54115376
(4-ethylphenyl) 4-formylcyclohexane-1-carboxylate
CID 163436985
benzyl carbamate;cyclohexanecarbaldehyde
CID 142103337
2-phenylpropan-2-yl cyclopent-3-ene-1-carboxylate
CID 59475015
[(1-cyclohexyl-4-iodobut-2-en-2-yl)oxy-diphenylmethyl]benzene
CID 57064953
4-[4-[4-[4-(4-formylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane-1-carboxylic acid
CID 58462814
cyclohexanol;[cyclohexyloxy(diphenyl)methyl]benzene;trityl acetate
CID 157240030
ditrityl 2-chloropropanedioate
CID 139617895
2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate
CID 138594023
bis[bis[4-(dimethylamino)phenyl]-phenylmethyl] oxalate
CID 139713541

Frequently Asked Questions

What is the IUPAC name of trityl 4-formylcyclohexane-1-carboxylate?
The IUPAC name of trityl 4-formylcyclohexane-1-carboxylate (CID 121274830) is trityl 4-formylcyclohexane-1-carboxylate.
What is the SMILES notation for trityl 4-formylcyclohexane-1-carboxylate?
The canonical SMILES for trityl 4-formylcyclohexane-1-carboxylate is O=CC1CCC(C(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of trityl 4-formylcyclohexane-1-carboxylate?
The InChIKey is AWZJKGNZZBZXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3/c28-20-21-16-18-22(19-17-21)26(29)30-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,20-22H,16-19H2.
What are the key properties of trityl 4-formylcyclohexane-1-carboxylate?
trityl 4-formylcyclohexane-1-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trityl 4-formylcyclohexane-1-carboxylate is sourced from PubChem (CID 121274830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).