(2-formyl-4-octanoylphenyl) propanoate

C18H24O4 — CID 87349272

IUPAC(2-formyl-4-octanoylphenyl) propanoate
SMILESCCCCCCCC(=O)c1ccc(OC(=O)CC)c(C=O)c1
InChIInChI=1S/C18H24O4/c1-3-5-6-7-8-9-16(20)14-10-11-17(15(12-14)13-19)22-18(21)4-2/h10-13H,3-9H2,1-2H3
InChIKeyFCLHIVSTMOLKKP-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.36
Rot. Bonds10

About (2-formyl-4-octanoylphenyl) propanoate

(2-formyl-4-octanoylphenyl) propanoate (PubChem CID 87349272) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (2-formyl-4-octanoylphenyl) propanoate.

Molecular Properties

Compound Name(2-formyl-4-octanoylphenyl) propanoate
PubChem CID87349272
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(2-formyl-4-octanoylphenyl) propanoate
SMILESCCCCCCCC(=O)c1ccc(OC(=O)CC)c(C=O)c1
InChIInChI=1S/C18H24O4/c1-3-5-6-7-8-9-16(20)14-10-11-17(15(12-14)13-19)22-18(21)4-2/h10-13H,3-9H2,1-2H3
InChIKeyFCLHIVSTMOLKKP-UHFFFAOYSA-N
XLogP4.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.36
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) heptanoate
CID 87349678
(2-formyl-4-octanoylphenyl) cyclopentanecarboxylate
CID 87349545
[2-(2-formylbenzoyl)-4-octanoylphenyl] 3,3-dimethylbutanoate
CID 123260799
[4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate
CID 89454804
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
4-nonanoylbenzaldehyde
CID 59691825
[2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate
CID 53252720
1-(3-fluoro-4-methoxyphenyl)undecan-1-one
CID 22446418
1-(3-chloro-4-methoxyphenyl)heptan-1-one
CID 114752126
1-(3-bromo-4-propoxyphenyl)nonan-1-one
CID 104657071
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499

Frequently Asked Questions

What is the IUPAC name of (2-formyl-4-octanoylphenyl) propanoate?
The IUPAC name of (2-formyl-4-octanoylphenyl) propanoate (CID 87349272) is (2-formyl-4-octanoylphenyl) propanoate.
What is the SMILES notation for (2-formyl-4-octanoylphenyl) propanoate?
The canonical SMILES for (2-formyl-4-octanoylphenyl) propanoate is CCCCCCCC(=O)c1ccc(OC(=O)CC)c(C=O)c1.
What is the InChIKey of (2-formyl-4-octanoylphenyl) propanoate?
The InChIKey is FCLHIVSTMOLKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-3-5-6-7-8-9-16(20)14-10-11-17(15(12-14)13-19)22-18(21)4-2/h10-13H,3-9H2,1-2H3.
What are the key properties of (2-formyl-4-octanoylphenyl) propanoate?
(2-formyl-4-octanoylphenyl) propanoate has a molecular weight of 304.39 g/mol, XLogP of 4.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-4-octanoylphenyl) propanoate is sourced from PubChem (CID 87349272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).