2-(4-propylnonanoyloxy)benzoic acid

C19H28O4 — CID 142701895

IUPAC2-(4-propylnonanoyloxy)benzoic acid
SMILESCCCCCC(CCC)CCC(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C19H28O4/c1-3-5-6-10-15(9-4-2)13-14-18(20)23-17-12-8-7-11-16(17)19(21)22/h7-8,11-12,15H,3-6,9-10,13-14H2,1-2H3,(H,21,22)
InChIKeyRFDCPLOGAXUARH-UHFFFAOYSA-N
MW320.43 g/mol
LogP5.07
Rot. Bonds11

About 2-(4-propylnonanoyloxy)benzoic acid

2-(4-propylnonanoyloxy)benzoic acid (PubChem CID 142701895) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-(4-propylnonanoyloxy)benzoic acid.

Molecular Properties

Compound Name2-(4-propylnonanoyloxy)benzoic acid
PubChem CID142701895
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name2-(4-propylnonanoyloxy)benzoic acid
SMILESCCCCCC(CCC)CCC(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C19H28O4/c1-3-5-6-10-15(9-4-2)13-14-18(20)23-17-12-8-7-11-16(17)19(21)22/h7-8,11-12,15H,3-6,9-10,13-14H2,1-2H3,(H,21,22)
InChIKeyRFDCPLOGAXUARH-UHFFFAOYSA-N
XLogP5.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.43
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

phenyl 4-hexyldodecanoate
CID 130176668
phthalic acid;2-propylheptan-1-ol
CID 158502005
4-propyloctadecanoyl benzoate
CID 91015338
(2-octanoyloxyphenyl) 7-ethylnonanoate
CID 90024672
(2-nonanoyloxyphenyl) 9-ethylundecanoate
CID 90023921
2-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628
2-tetradecan-5-yloxybenzoic acid
CID 54162173
3-dodecanoyloxyphthalic acid
CID 139623871
(2-pentanoyloxyphenyl) 9-ethylundecanoate
CID 90024393
2-nonanoyloxybenzenecarboperoxoic acid
CID 141006695
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-pentanoyloxyphenyl) hexanoate
CID 90024108

Frequently Asked Questions

What is the IUPAC name of 2-(4-propylnonanoyloxy)benzoic acid?
The IUPAC name of 2-(4-propylnonanoyloxy)benzoic acid (CID 142701895) is 2-(4-propylnonanoyloxy)benzoic acid.
What is the SMILES notation for 2-(4-propylnonanoyloxy)benzoic acid?
The canonical SMILES for 2-(4-propylnonanoyloxy)benzoic acid is CCCCCC(CCC)CCC(=O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-(4-propylnonanoyloxy)benzoic acid?
The InChIKey is RFDCPLOGAXUARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-3-5-6-10-15(9-4-2)13-14-18(20)23-17-12-8-7-11-16(17)19(21)22/h7-8,11-12,15H,3-6,9-10,13-14H2,1-2H3,(H,21,22).
What are the key properties of 2-(4-propylnonanoyloxy)benzoic acid?
2-(4-propylnonanoyloxy)benzoic acid has a molecular weight of 320.43 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propylnonanoyloxy)benzoic acid is sourced from PubChem (CID 142701895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).