methyl 8-hydroxy-8-(2-pentoxyphenyl)octanoate

C20H32O4 — CID 11508312

IUPACmethyl 8-hydroxy-8-(2-pentoxyphenyl)octanoate
SMILESCCCCCOc1ccccc1C(O)CCCCCCC(=O)OC
InChIInChI=1S/C20H32O4/c1-3-4-11-16-24-19-14-10-9-12-17(19)18(21)13-7-5-6-8-15-20(22)23-2/h9-10,12,14,18,21H,3-8,11,13,15-16H2,1-2H3
InChIKeyMQQIFKHDIFMBST-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.80
Rot. Bonds13

About methyl 8-hydroxy-8-(2-pentoxyphenyl)octanoate

methyl 8-hydroxy-8-(2-pentoxyphenyl)octanoate (PubChem CID 11508312) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is methyl 8-hydroxy-8-(2-pentoxyphenyl)octanoate.

Molecular Properties

Compound Namemethyl 8-hydroxy-8-(2-pentoxyphenyl)octanoate
PubChem CID11508312
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Namemethyl 8-hydroxy-8-(2-pentoxyphenyl)octanoate
SMILESCCCCCOc1ccccc1C(O)CCCCCCC(=O)OC
InChIInChI=1S/C20H32O4/c1-3-4-11-16-24-19-14-10-9-12-17(19)18(21)13-7-5-6-8-15-20(22)23-2/h9-10,12,14,18,21H,3-8,11,13,15-16H2,1-2H3
InChIKeyMQQIFKHDIFMBST-UHFFFAOYSA-N
XLogP4.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 8-hydroxy-8-(2-pentoxyphenyl)octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-8-(2-pentoxyphenyl)octanoate?
The IUPAC name of methyl 8-hydroxy-8-(2-pentoxyphenyl)octanoate (CID 11508312) is methyl 8-hydroxy-8-(2-pentoxyphenyl)octanoate.
What is the SMILES notation for methyl 8-hydroxy-8-(2-pentoxyphenyl)octanoate?
The canonical SMILES for methyl 8-hydroxy-8-(2-pentoxyphenyl)octanoate is CCCCCOc1ccccc1C(O)CCCCCCC(=O)OC.
What is the InChIKey of methyl 8-hydroxy-8-(2-pentoxyphenyl)octanoate?
The InChIKey is MQQIFKHDIFMBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-3-4-11-16-24-19-14-10-9-12-17(19)18(21)13-7-5-6-8-15-20(22)23-2/h9-10,12,14,18,21H,3-8,11,13,15-16H2,1-2H3.
What are the key properties of methyl 8-hydroxy-8-(2-pentoxyphenyl)octanoate?
methyl 8-hydroxy-8-(2-pentoxyphenyl)octanoate has a molecular weight of 336.47 g/mol, XLogP of 4.80, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-8-(2-pentoxyphenyl)octanoate is sourced from PubChem (CID 11508312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).