methyl 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoate

C20H28O4 — CID 11992126

IUPACmethyl 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoate
SMILESCCCCCOc1ccccc1C(O)CC#CCCCC(=O)OC
InChIInChI=1S/C20H28O4/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,3-4,6,8,11,13,15-16H2,1-2H3
InChIKeyZQRYAWVNSTVEIJ-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.03
Rot. Bonds10

About methyl 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoate

methyl 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoate (PubChem CID 11992126) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is methyl 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoate.

Molecular Properties

Compound Namemethyl 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoate
PubChem CID11992126
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namemethyl 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoate
SMILESCCCCCOc1ccccc1C(O)CC#CCCCC(=O)OC
InChIInChI=1S/C20H28O4/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,3-4,6,8,11,13,15-16H2,1-2H3
InChIKeyZQRYAWVNSTVEIJ-UHFFFAOYSA-N
XLogP4.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 54679300
CID 54679300
CID 78304
CID 78304
CID 2255935
CID 2255935
CID 53741002
CID 53741002
CID 51381
CID 51381
CID 289454
CID 289454
CID 291985
CID 291985
CID 108872
CID 108872
CID 138740167
CID 138740167
CID 57393210
CID 57393210
CID 54676408
CID 54676408
CID 54684767
CID 54684767

Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoate?
The IUPAC name of methyl 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoate (CID 11992126) is methyl 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoate.
What is the SMILES notation for methyl 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoate?
The canonical SMILES for methyl 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoate is CCCCCOc1ccccc1C(O)CC#CCCCC(=O)OC.
What is the InChIKey of methyl 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoate?
The InChIKey is ZQRYAWVNSTVEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/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,3-4,6,8,11,13,15-16H2,1-2H3.
What are the key properties of methyl 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoate?
methyl 8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoate has a molecular weight of 332.44 g/mol, XLogP of 4.03, 10 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)oct-5-ynoate is sourced from PubChem (CID 11992126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).