butyl 2-[3-(2-ethoxy-2-oxoethoxy)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate

C24H38O6 — CID 176798709

IUPACbutyl 2-[3-(2-ethoxy-2-oxoethoxy)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate
SMILESCCCCOC(=O)C(C)(CCCC(C)(C)CO)c1cccc(OCC(=O)OCC)c1
InChIInChI=1S/C24H38O6/c1-6-8-15-29-22(27)24(5,14-10-13-23(3,4)18-25)19-11-9-12-20(16-19)30-17-21(26)28-7-2/h9,11-12,16,25H,6-8,10,13-15,17-18H2,1-5H3
InChIKeyFGBUGCPOESTRJC-UHFFFAOYSA-N
MW422.56 g/mol
LogP4.42
Rot. Bonds14

About butyl 2-[3-(2-ethoxy-2-oxoethoxy)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate

butyl 2-[3-(2-ethoxy-2-oxoethoxy)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate (PubChem CID 176798709) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is butyl 2-[3-(2-ethoxy-2-oxoethoxy)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate.

Molecular Properties

Compound Namebutyl 2-[3-(2-ethoxy-2-oxoethoxy)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate
PubChem CID176798709
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Namebutyl 2-[3-(2-ethoxy-2-oxoethoxy)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate
SMILESCCCCOC(=O)C(C)(CCCC(C)(C)CO)c1cccc(OCC(=O)OCC)c1
InChIInChI=1S/C24H38O6/c1-6-8-15-29-22(27)24(5,14-10-13-23(3,4)18-25)19-11-9-12-20(16-19)30-17-21(26)28-7-2/h9,11-12,16,25H,6-8,10,13-15,17-18H2,1-5H3
InChIKeyFGBUGCPOESTRJC-UHFFFAOYSA-N
XLogP4.42
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-[3-(2-ethoxy-2-oxoethoxy)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate with MolForge

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Related Compounds

tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate
CID 171077340
benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate
CID 171077411
methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate
CID 171078360
butyl 2-(3-methylsulfonylphenoxy)acetate
CID 54942460
butyl 2-(3-fluorophenoxy)acetate
CID 60644291
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
butyl 2-(3-acetamidophenoxy)acetate
CID 54941709
ethyl 2-[3-(2-methylpropoxy)phenoxy]acetate
CID 86689297
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
butyl 4-(2-ethoxy-2-oxoethoxy)-2-iodobenzoate
CID 175308384
2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid
CID 174260329
ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate
CID 117049965

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-(2-ethoxy-2-oxoethoxy)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate?
The IUPAC name of butyl 2-[3-(2-ethoxy-2-oxoethoxy)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate (CID 176798709) is butyl 2-[3-(2-ethoxy-2-oxoethoxy)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate.
What is the SMILES notation for butyl 2-[3-(2-ethoxy-2-oxoethoxy)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate?
The canonical SMILES for butyl 2-[3-(2-ethoxy-2-oxoethoxy)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate is CCCCOC(=O)C(C)(CCCC(C)(C)CO)c1cccc(OCC(=O)OCC)c1.
What is the InChIKey of butyl 2-[3-(2-ethoxy-2-oxoethoxy)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate?
The InChIKey is FGBUGCPOESTRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6/c1-6-8-15-29-22(27)24(5,14-10-13-23(3,4)18-25)19-11-9-12-20(16-19)30-17-21(26)28-7-2/h9,11-12,16,25H,6-8,10,13-15,17-18H2,1-5H3.
What are the key properties of butyl 2-[3-(2-ethoxy-2-oxoethoxy)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate?
butyl 2-[3-(2-ethoxy-2-oxoethoxy)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate has a molecular weight of 422.56 g/mol, XLogP of 4.42, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-(2-ethoxy-2-oxoethoxy)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate is sourced from PubChem (CID 176798709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).