cyclohexylmethoxymethyl 3-(4,4-dimethylpentanoyloxy)cyclohexane-1-carboxylate

C22H38O5 — CID 89178632

IUPACcyclohexylmethoxymethyl 3-(4,4-dimethylpentanoyloxy)cyclohexane-1-carboxylate
SMILESCC(C)(C)CCC(=O)OC1CCCC(C(=O)OCOCC2CCCCC2)C1
InChIInChI=1S/C22H38O5/c1-22(2,3)13-12-20(23)27-19-11-7-10-18(14-19)21(24)26-16-25-15-17-8-5-4-6-9-17/h17-19H,4-16H2,1-3H3
InChIKeyDEHKQLOLZXPHIW-UHFFFAOYSA-N
MW382.54 g/mol
LogP5.01
Rot. Bonds8

About cyclohexylmethoxymethyl 3-(4,4-dimethylpentanoyloxy)cyclohexane-1-carboxylate

cyclohexylmethoxymethyl 3-(4,4-dimethylpentanoyloxy)cyclohexane-1-carboxylate (PubChem CID 89178632) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is cyclohexylmethoxymethyl 3-(4,4-dimethylpentanoyloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecyclohexylmethoxymethyl 3-(4,4-dimethylpentanoyloxy)cyclohexane-1-carboxylate
PubChem CID89178632
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Namecyclohexylmethoxymethyl 3-(4,4-dimethylpentanoyloxy)cyclohexane-1-carboxylate
SMILESCC(C)(C)CCC(=O)OC1CCCC(C(=O)OCOCC2CCCCC2)C1
InChIInChI=1S/C22H38O5/c1-22(2,3)13-12-20(23)27-19-11-7-10-18(14-19)21(24)26-16-25-15-17-8-5-4-6-9-17/h17-19H,4-16H2,1-3H3
InChIKeyDEHKQLOLZXPHIW-UHFFFAOYSA-N
XLogP5.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethoxymethyl 3-(4,4-dimethylpentanoyloxy)cyclohexane-1-carboxylate?
The IUPAC name of cyclohexylmethoxymethyl 3-(4,4-dimethylpentanoyloxy)cyclohexane-1-carboxylate (CID 89178632) is cyclohexylmethoxymethyl 3-(4,4-dimethylpentanoyloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for cyclohexylmethoxymethyl 3-(4,4-dimethylpentanoyloxy)cyclohexane-1-carboxylate?
The canonical SMILES for cyclohexylmethoxymethyl 3-(4,4-dimethylpentanoyloxy)cyclohexane-1-carboxylate is CC(C)(C)CCC(=O)OC1CCCC(C(=O)OCOCC2CCCCC2)C1.
What is the InChIKey of cyclohexylmethoxymethyl 3-(4,4-dimethylpentanoyloxy)cyclohexane-1-carboxylate?
The InChIKey is DEHKQLOLZXPHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O5/c1-22(2,3)13-12-20(23)27-19-11-7-10-18(14-19)21(24)26-16-25-15-17-8-5-4-6-9-17/h17-19H,4-16H2,1-3H3.
What are the key properties of cyclohexylmethoxymethyl 3-(4,4-dimethylpentanoyloxy)cyclohexane-1-carboxylate?
cyclohexylmethoxymethyl 3-(4,4-dimethylpentanoyloxy)cyclohexane-1-carboxylate has a molecular weight of 382.54 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethoxymethyl 3-(4,4-dimethylpentanoyloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 89178632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).