(4-formylphenyl) octanoate;4-hydroxybenzaldehyde

C22H26O5 — CID 161257704

IUPAC(4-formylphenyl) octanoate;4-hydroxybenzaldehyde
SMILESCCCCCCCC(=O)Oc1ccc(C=O)cc1.O=Cc1ccc(O)cc1
InChIInChI=1S/C15H20O3.C7H6O2/c1-2-3-4-5-6-7-15(17)18-14-10-8-13(12-16)9-11-14;8-5-6-1-3-7(9)4-2-6/h8-12H,2-7H2,1H3;1-5,9H
InChIKeyVCDKTBOJVDRNII-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.97
Rot. Bonds9

About (4-formylphenyl) octanoate;4-hydroxybenzaldehyde

(4-formylphenyl) octanoate;4-hydroxybenzaldehyde (PubChem CID 161257704) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is (4-formylphenyl) octanoate;4-hydroxybenzaldehyde.

Molecular Properties

Compound Name(4-formylphenyl) octanoate;4-hydroxybenzaldehyde
PubChem CID161257704
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name(4-formylphenyl) octanoate;4-hydroxybenzaldehyde
SMILESCCCCCCCC(=O)Oc1ccc(C=O)cc1.O=Cc1ccc(O)cc1
InChIInChI=1S/C15H20O3.C7H6O2/c1-2-3-4-5-6-7-15(17)18-14-10-8-13(12-16)9-11-14;8-5-6-1-3-7(9)4-2-6/h8-12H,2-7H2,1H3;1-5,9H
InChIKeyVCDKTBOJVDRNII-UHFFFAOYSA-N
XLogP4.97
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.97
H-Bond Donors ≤ 51
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

(4-formylphenyl) hexanoate
CID 3084911
[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate
CID 23320388
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate
CID 71326283
[4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate
CID 68910734
bis(4-hydroxyphenyl) hexanedioate
CID 66769037
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(4-formylphenyl) 4-bromobutanoate
CID 162787582
(4-aminophenyl) hexadecanoate
CID 12781238
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl triacontanoate
CID 54018873

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) octanoate;4-hydroxybenzaldehyde?
The IUPAC name of (4-formylphenyl) octanoate;4-hydroxybenzaldehyde (CID 161257704) is (4-formylphenyl) octanoate;4-hydroxybenzaldehyde.
What is the SMILES notation for (4-formylphenyl) octanoate;4-hydroxybenzaldehyde?
The canonical SMILES for (4-formylphenyl) octanoate;4-hydroxybenzaldehyde is CCCCCCCC(=O)Oc1ccc(C=O)cc1.O=Cc1ccc(O)cc1.
What is the InChIKey of (4-formylphenyl) octanoate;4-hydroxybenzaldehyde?
The InChIKey is VCDKTBOJVDRNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3.C7H6O2/c1-2-3-4-5-6-7-15(17)18-14-10-8-13(12-16)9-11-14;8-5-6-1-3-7(9)4-2-6/h8-12H,2-7H2,1H3;1-5,9H.
What are the key properties of (4-formylphenyl) octanoate;4-hydroxybenzaldehyde?
(4-formylphenyl) octanoate;4-hydroxybenzaldehyde has a molecular weight of 370.45 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) octanoate;4-hydroxybenzaldehyde is sourced from PubChem (CID 161257704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).