[2-(2-formylbenzoyl)-4-octanoylphenyl] 3,3-dimethylbutanoate

C28H34O5 — CID 123260799

IUPAC[2-(2-formylbenzoyl)-4-octanoylphenyl] 3,3-dimethylbutanoate
SMILESCCCCCCCC(=O)c1ccc(OC(=O)CC(C)(C)C)c(C(=O)c2ccccc2C=O)c1
InChIInChI=1S/C28H34O5/c1-5-6-7-8-9-14-24(30)20-15-16-25(33-26(31)18-28(2,3)4)23(17-20)27(32)22-13-11-10-12-21(22)19-29/h10-13,15-17,19H,5-9,14,18H2,1-4H3
InChIKeyKBBWSNLLPWYSKM-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.61
Rot. Bonds12

About [2-(2-formylbenzoyl)-4-octanoylphenyl] 3,3-dimethylbutanoate

[2-(2-formylbenzoyl)-4-octanoylphenyl] 3,3-dimethylbutanoate (PubChem CID 123260799) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is [2-(2-formylbenzoyl)-4-octanoylphenyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-(2-formylbenzoyl)-4-octanoylphenyl] 3,3-dimethylbutanoate
PubChem CID123260799
Molecular FormulaC28H34O5
Molecular Weight450.58 g/mol
Exact Mass450.24
IUPAC Name[2-(2-formylbenzoyl)-4-octanoylphenyl] 3,3-dimethylbutanoate
SMILESCCCCCCCC(=O)c1ccc(OC(=O)CC(C)(C)C)c(C(=O)c2ccccc2C=O)c1
InChIInChI=1S/C28H34O5/c1-5-6-7-8-9-14-24(30)20-15-16-25(33-26(31)18-28(2,3)4)23(17-20)27(32)22-13-11-10-12-21(22)19-29/h10-13,15-17,19H,5-9,14,18H2,1-4H3
InChIKeyKBBWSNLLPWYSKM-UHFFFAOYSA-N
XLogP6.61
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-formylbenzoyl)phenyl] octanoate
CID 123151010
[4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate
CID 89454804
(2-formyl-4-octanoylphenyl) heptanoate
CID 87349678
(2-formyl-4-octanoylphenyl) propanoate
CID 87349272
[2-[2-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate
CID 89454925
[2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate
CID 89454852
[2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate
CID 53252720
benzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate
CID 53253035
(2-formyl-4-octanoylphenyl) cyclopentanecarboxylate
CID 87349545
[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 2-(1-adamantyl)acetate
CID 53252900
[2-(2-formylbenzoyl)phenyl] 2-methylpropanoate
CID 123767326
1-phenylheptadecan-1-one
CID 577626

Frequently Asked Questions

What is the IUPAC name of [2-(2-formylbenzoyl)-4-octanoylphenyl] 3,3-dimethylbutanoate?
The IUPAC name of [2-(2-formylbenzoyl)-4-octanoylphenyl] 3,3-dimethylbutanoate (CID 123260799) is [2-(2-formylbenzoyl)-4-octanoylphenyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2-(2-formylbenzoyl)-4-octanoylphenyl] 3,3-dimethylbutanoate?
The canonical SMILES for [2-(2-formylbenzoyl)-4-octanoylphenyl] 3,3-dimethylbutanoate is CCCCCCCC(=O)c1ccc(OC(=O)CC(C)(C)C)c(C(=O)c2ccccc2C=O)c1.
What is the InChIKey of [2-(2-formylbenzoyl)-4-octanoylphenyl] 3,3-dimethylbutanoate?
The InChIKey is KBBWSNLLPWYSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O5/c1-5-6-7-8-9-14-24(30)20-15-16-25(33-26(31)18-28(2,3)4)23(17-20)27(32)22-13-11-10-12-21(22)19-29/h10-13,15-17,19H,5-9,14,18H2,1-4H3.
What are the key properties of [2-(2-formylbenzoyl)-4-octanoylphenyl] 3,3-dimethylbutanoate?
[2-(2-formylbenzoyl)-4-octanoylphenyl] 3,3-dimethylbutanoate has a molecular weight of 450.58 g/mol, XLogP of 6.61, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-formylbenzoyl)-4-octanoylphenyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 123260799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).