[4-acetyl-3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyphenyl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate

C38H48O7 — CID 71731109

IUPAC[4-acetyl-3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyphenyl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
SMILESCC(=O)c1ccc(OC(=O)C(C)(C)CCCOc2cc(C)ccc2C)cc1OC(=O)C(C)(C)CCCOc1cc(C)ccc1C
InChIInChI=1S/C38H48O7/c1-25-12-14-27(3)32(22-25)42-20-10-18-37(6,7)35(40)44-30-16-17-31(29(5)39)34(24-30)45-36(41)38(8,9)19-11-21-43-33-23-26(2)13-15-28(33)4/h12-17,22-24H,10-11,18-21H2,1-9H3
InChIKeyJWQFSEDPTVUBMH-UHFFFAOYSA-N
MW616.80 g/mol
LogP8.70
Rot. Bonds15

About [4-acetyl-3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyphenyl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate

[4-acetyl-3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyphenyl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate (PubChem CID 71731109) has the molecular formula C38H48O7 and a molecular weight of 616.80 g/mol. Its IUPAC name is [4-acetyl-3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyphenyl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate.

Molecular Properties

Compound Name[4-acetyl-3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyphenyl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
PubChem CID71731109
Molecular FormulaC38H48O7
Molecular Weight616.80 g/mol
Exact Mass616.34
IUPAC Name[4-acetyl-3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyphenyl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
SMILESCC(=O)c1ccc(OC(=O)C(C)(C)CCCOc2cc(C)ccc2C)cc1OC(=O)C(C)(C)CCCOc1cc(C)ccc1C
InChIInChI=1S/C38H48O7/c1-25-12-14-27(3)32(22-25)42-20-10-18-37(6,7)35(40)44-30-16-17-31(29(5)39)34(24-30)45-36(41)38(8,9)19-11-21-43-33-23-26(2)13-15-28(33)4/h12-17,22-24H,10-11,18-21H2,1-9H3
InChIKeyJWQFSEDPTVUBMH-UHFFFAOYSA-N
XLogP8.70
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride
CID 173009199
5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne
CID 158659944
pent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 176607282
5-(2,5-dimethylphenoxy)-N-ethyl-2,2-dimethylpentanamide
CID 54783886
5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one
CID 54784533
1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanone
CID 112687479
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-propylpentanamide
CID 54783506
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
1-nitrooxyethyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 118520488
1-(2-hexoxy-4-methylphenyl)ethanone
CID 60778715
5-(2,5-dimethylphenoxy)-N-(2-methoxyethyl)-2,2-dimethylpentanamide
CID 54783531
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)carbamothioyl]pentanamide
CID 54784338

Frequently Asked Questions

What is the IUPAC name of [4-acetyl-3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyphenyl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate?
The IUPAC name of [4-acetyl-3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyphenyl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate (CID 71731109) is [4-acetyl-3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyphenyl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate.
What is the SMILES notation for [4-acetyl-3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyphenyl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate?
The canonical SMILES for [4-acetyl-3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyphenyl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate is CC(=O)c1ccc(OC(=O)C(C)(C)CCCOc2cc(C)ccc2C)cc1OC(=O)C(C)(C)CCCOc1cc(C)ccc1C.
What is the InChIKey of [4-acetyl-3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyphenyl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate?
The InChIKey is JWQFSEDPTVUBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48O7/c1-25-12-14-27(3)32(22-25)42-20-10-18-37(6,7)35(40)44-30-16-17-31(29(5)39)34(24-30)45-36(41)38(8,9)19-11-21-43-33-23-26(2)13-15-28(33)4/h12-17,22-24H,10-11,18-21H2,1-9H3.
What are the key properties of [4-acetyl-3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyphenyl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate?
[4-acetyl-3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyphenyl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate has a molecular weight of 616.80 g/mol, XLogP of 8.70, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyl-3-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxyphenyl] 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate is sourced from PubChem (CID 71731109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).