3-[2,4-bis(hydroxymethyl)phenyl]propyl 4-cyano-4-methylpentanoate

C18H25NO4 — CID 90429365

IUPAC3-[2,4-bis(hydroxymethyl)phenyl]propyl 4-cyano-4-methylpentanoate
SMILESCC(C)(C#N)CCC(=O)OCCCc1ccc(CO)cc1CO
InChIInChI=1S/C18H25NO4/c1-18(2,13-19)8-7-17(22)23-9-3-4-15-6-5-14(11-20)10-16(15)12-21/h5-6,10,20-21H,3-4,7-9,11-12H2,1-2H3
InChIKeyDOGPZEJGCVVYSR-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.48
Rot. Bonds9

About 3-[2,4-bis(hydroxymethyl)phenyl]propyl 4-cyano-4-methylpentanoate

3-[2,4-bis(hydroxymethyl)phenyl]propyl 4-cyano-4-methylpentanoate (PubChem CID 90429365) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-[2,4-bis(hydroxymethyl)phenyl]propyl 4-cyano-4-methylpentanoate.

Molecular Properties

Compound Name3-[2,4-bis(hydroxymethyl)phenyl]propyl 4-cyano-4-methylpentanoate
PubChem CID90429365
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name3-[2,4-bis(hydroxymethyl)phenyl]propyl 4-cyano-4-methylpentanoate
SMILESCC(C)(C#N)CCC(=O)OCCCc1ccc(CO)cc1CO
InChIInChI=1S/C18H25NO4/c1-18(2,13-19)8-7-17(22)23-9-3-4-15-6-5-14(11-20)10-16(15)12-21/h5-6,10,20-21H,3-4,7-9,11-12H2,1-2H3
InChIKeyDOGPZEJGCVVYSR-UHFFFAOYSA-N
XLogP2.48
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(hydroxymethyl)phenyl]propyl 4-cyano-4-methylpentanoate?
The IUPAC name of 3-[2,4-bis(hydroxymethyl)phenyl]propyl 4-cyano-4-methylpentanoate (CID 90429365) is 3-[2,4-bis(hydroxymethyl)phenyl]propyl 4-cyano-4-methylpentanoate.
What is the SMILES notation for 3-[2,4-bis(hydroxymethyl)phenyl]propyl 4-cyano-4-methylpentanoate?
The canonical SMILES for 3-[2,4-bis(hydroxymethyl)phenyl]propyl 4-cyano-4-methylpentanoate is CC(C)(C#N)CCC(=O)OCCCc1ccc(CO)cc1CO.
What is the InChIKey of 3-[2,4-bis(hydroxymethyl)phenyl]propyl 4-cyano-4-methylpentanoate?
The InChIKey is DOGPZEJGCVVYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(2,13-19)8-7-17(22)23-9-3-4-15-6-5-14(11-20)10-16(15)12-21/h5-6,10,20-21H,3-4,7-9,11-12H2,1-2H3.
What are the key properties of 3-[2,4-bis(hydroxymethyl)phenyl]propyl 4-cyano-4-methylpentanoate?
3-[2,4-bis(hydroxymethyl)phenyl]propyl 4-cyano-4-methylpentanoate has a molecular weight of 319.40 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(hydroxymethyl)phenyl]propyl 4-cyano-4-methylpentanoate is sourced from PubChem (CID 90429365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).