[4-(3-hydroxyoctanoyl)phenyl] 4-heptoxybenzoate

C28H38O5 — CID 86038322

IUPAC[4-(3-hydroxyoctanoyl)phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)CC(O)CCCCC)cc2)cc1
InChIInChI=1S/C28H38O5/c1-3-5-7-8-10-20-32-25-16-14-23(15-17-25)28(31)33-26-18-12-22(13-19-26)27(30)21-24(29)11-9-6-4-2/h12-19,24,29H,3-11,20-21H2,1-2H3
InChIKeyABRQIGVMQZIKCN-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.77
Rot. Bonds16

About [4-(3-hydroxyoctanoyl)phenyl] 4-heptoxybenzoate

[4-(3-hydroxyoctanoyl)phenyl] 4-heptoxybenzoate (PubChem CID 86038322) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is [4-(3-hydroxyoctanoyl)phenyl] 4-heptoxybenzoate.

Molecular Properties

Compound Name[4-(3-hydroxyoctanoyl)phenyl] 4-heptoxybenzoate
PubChem CID86038322
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name[4-(3-hydroxyoctanoyl)phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)CC(O)CCCCC)cc2)cc1
InChIInChI=1S/C28H38O5/c1-3-5-7-8-10-20-32-25-16-14-23(15-17-25)28(31)33-26-18-12-22(13-19-26)27(30)21-24(29)11-9-6-4-2/h12-19,24,29H,3-11,20-21H2,1-2H3
InChIKeyABRQIGVMQZIKCN-UHFFFAOYSA-N
XLogP6.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxyoctanoyl)phenyl] 4-heptoxybenzoate?
The IUPAC name of [4-(3-hydroxyoctanoyl)phenyl] 4-heptoxybenzoate (CID 86038322) is [4-(3-hydroxyoctanoyl)phenyl] 4-heptoxybenzoate.
What is the SMILES notation for [4-(3-hydroxyoctanoyl)phenyl] 4-heptoxybenzoate?
The canonical SMILES for [4-(3-hydroxyoctanoyl)phenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)CC(O)CCCCC)cc2)cc1.
What is the InChIKey of [4-(3-hydroxyoctanoyl)phenyl] 4-heptoxybenzoate?
The InChIKey is ABRQIGVMQZIKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O5/c1-3-5-7-8-10-20-32-25-16-14-23(15-17-25)28(31)33-26-18-12-22(13-19-26)27(30)21-24(29)11-9-6-4-2/h12-19,24,29H,3-11,20-21H2,1-2H3.
What are the key properties of [4-(3-hydroxyoctanoyl)phenyl] 4-heptoxybenzoate?
[4-(3-hydroxyoctanoyl)phenyl] 4-heptoxybenzoate has a molecular weight of 454.61 g/mol, XLogP of 6.77, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxyoctanoyl)phenyl] 4-heptoxybenzoate is sourced from PubChem (CID 86038322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).