4-O-(4-acetylphenyl) 1-O-(cyclohexylmethyl) butanedioate

C19H24O5 — CID 91700875

IUPAC4-O-(4-acetylphenyl) 1-O-(cyclohexylmethyl) butanedioate
SMILESCC(=O)c1ccc(OC(=O)CCC(=O)OCC2CCCCC2)cc1
InChIInChI=1S/C19H24O5/c1-14(20)16-7-9-17(10-8-16)24-19(22)12-11-18(21)23-13-15-5-3-2-4-6-15/h7-10,15H,2-6,11-13H2,1H3
InChIKeyAWODAOUOPYKZTQ-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.70
Rot. Bonds7

About 4-O-(4-acetylphenyl) 1-O-(cyclohexylmethyl) butanedioate

4-O-(4-acetylphenyl) 1-O-(cyclohexylmethyl) butanedioate (PubChem CID 91700875) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-O-(4-acetylphenyl) 1-O-(cyclohexylmethyl) butanedioate.

Molecular Properties

Compound Name4-O-(4-acetylphenyl) 1-O-(cyclohexylmethyl) butanedioate
PubChem CID91700875
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name4-O-(4-acetylphenyl) 1-O-(cyclohexylmethyl) butanedioate
SMILESCC(=O)c1ccc(OC(=O)CCC(=O)OCC2CCCCC2)cc1
InChIInChI=1S/C19H24O5/c1-14(20)16-7-9-17(10-8-16)24-19(22)12-11-18(21)23-13-15-5-3-2-4-6-15/h7-10,15H,2-6,11-13H2,1H3
InChIKeyAWODAOUOPYKZTQ-UHFFFAOYSA-N
XLogP3.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(4-acetylphenyl) 1-O-(cyclohexylmethyl) butanedioate?
The IUPAC name of 4-O-(4-acetylphenyl) 1-O-(cyclohexylmethyl) butanedioate (CID 91700875) is 4-O-(4-acetylphenyl) 1-O-(cyclohexylmethyl) butanedioate.
What is the SMILES notation for 4-O-(4-acetylphenyl) 1-O-(cyclohexylmethyl) butanedioate?
The canonical SMILES for 4-O-(4-acetylphenyl) 1-O-(cyclohexylmethyl) butanedioate is CC(=O)c1ccc(OC(=O)CCC(=O)OCC2CCCCC2)cc1.
What is the InChIKey of 4-O-(4-acetylphenyl) 1-O-(cyclohexylmethyl) butanedioate?
The InChIKey is AWODAOUOPYKZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5/c1-14(20)16-7-9-17(10-8-16)24-19(22)12-11-18(21)23-13-15-5-3-2-4-6-15/h7-10,15H,2-6,11-13H2,1H3.
What are the key properties of 4-O-(4-acetylphenyl) 1-O-(cyclohexylmethyl) butanedioate?
4-O-(4-acetylphenyl) 1-O-(cyclohexylmethyl) butanedioate has a molecular weight of 332.40 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-acetylphenyl) 1-O-(cyclohexylmethyl) butanedioate is sourced from PubChem (CID 91700875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).