(2-formyl-4-octanoylphenyl) heptanoate

C22H32O4 — CID 87349678

IUPAC(2-formyl-4-octanoylphenyl) heptanoate
SMILESCCCCCCCC(=O)c1ccc(OC(=O)CCCCCC)c(C=O)c1
InChIInChI=1S/C22H32O4/c1-3-5-7-9-10-12-20(24)18-14-15-21(19(16-18)17-23)26-22(25)13-11-8-6-4-2/h14-17H,3-13H2,1-2H3
InChIKeyDYCUTIDVCWPNJU-UHFFFAOYSA-N
MW360.49 g/mol
LogP5.92
Rot. Bonds14

About (2-formyl-4-octanoylphenyl) heptanoate

(2-formyl-4-octanoylphenyl) heptanoate (PubChem CID 87349678) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (2-formyl-4-octanoylphenyl) heptanoate.

Molecular Properties

Compound Name(2-formyl-4-octanoylphenyl) heptanoate
PubChem CID87349678
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(2-formyl-4-octanoylphenyl) heptanoate
SMILESCCCCCCCC(=O)c1ccc(OC(=O)CCCCCC)c(C=O)c1
InChIInChI=1S/C22H32O4/c1-3-5-7-9-10-12-20(24)18-14-15-21(19(16-18)17-23)26-22(25)13-11-8-6-4-2/h14-17H,3-13H2,1-2H3
InChIKeyDYCUTIDVCWPNJU-UHFFFAOYSA-N
XLogP5.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-formyl-4-octanoylphenyl) propanoate
CID 87349272
(2-formyl-4-octanoylphenyl) cyclopentanecarboxylate
CID 87349545
[2-(2-formylbenzoyl)-4-octanoylphenyl] 3,3-dimethylbutanoate
CID 123260799
4-decanoyloxy-3-methylbenzoic acid
CID 54398036
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
4-nonanoylbenzaldehyde
CID 59691825
[2-(2-formylbenzoyl)phenyl] octanoate
CID 123151010
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736

Frequently Asked Questions

What is the IUPAC name of (2-formyl-4-octanoylphenyl) heptanoate?
The IUPAC name of (2-formyl-4-octanoylphenyl) heptanoate (CID 87349678) is (2-formyl-4-octanoylphenyl) heptanoate.
What is the SMILES notation for (2-formyl-4-octanoylphenyl) heptanoate?
The canonical SMILES for (2-formyl-4-octanoylphenyl) heptanoate is CCCCCCCC(=O)c1ccc(OC(=O)CCCCCC)c(C=O)c1.
What is the InChIKey of (2-formyl-4-octanoylphenyl) heptanoate?
The InChIKey is DYCUTIDVCWPNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-3-5-7-9-10-12-20(24)18-14-15-21(19(16-18)17-23)26-22(25)13-11-8-6-4-2/h14-17H,3-13H2,1-2H3.
What are the key properties of (2-formyl-4-octanoylphenyl) heptanoate?
(2-formyl-4-octanoylphenyl) heptanoate has a molecular weight of 360.49 g/mol, XLogP of 5.92, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-4-octanoylphenyl) heptanoate is sourced from PubChem (CID 87349678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).