(2-heptanoyloxyphenyl) 2-propylpentanoate

C21H32O4 — CID 90023976

IUPAC(2-heptanoyloxyphenyl) 2-propylpentanoate
SMILESCCCCCCC(=O)Oc1ccccc1OC(=O)C(CCC)CCC
InChIInChI=1S/C21H32O4/c1-4-7-8-9-16-20(22)24-18-14-10-11-15-19(18)25-21(23)17(12-5-2)13-6-3/h10-11,14-15,17H,4-9,12-13,16H2,1-3H3
InChIKeyNWXDAMVNYMPGDP-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.68
Rot. Bonds12

About (2-heptanoyloxyphenyl) 2-propylpentanoate

(2-heptanoyloxyphenyl) 2-propylpentanoate (PubChem CID 90023976) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (2-heptanoyloxyphenyl) 2-propylpentanoate.

Molecular Properties

Compound Name(2-heptanoyloxyphenyl) 2-propylpentanoate
PubChem CID90023976
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(2-heptanoyloxyphenyl) 2-propylpentanoate
SMILESCCCCCCC(=O)Oc1ccccc1OC(=O)C(CCC)CCC
InChIInChI=1S/C21H32O4/c1-4-7-8-9-16-20(22)24-18-14-10-11-15-19(18)25-21(23)17(12-5-2)13-6-3/h10-11,14-15,17H,4-9,12-13,16H2,1-3H3
InChIKeyNWXDAMVNYMPGDP-UHFFFAOYSA-N
XLogP5.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[2-(2-propylpentanoyloxy)phenyl] octanoate
CID 90024642
[2-(2-propyloctanoyloxy)phenyl] undecanoate
CID 90024236
(2-pentanoyloxyphenyl) 2-propylnonanoate
CID 90024509
[2-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587
[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
CID 90025511
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-propanoyloxyphenyl) 2-propyloctanoate
CID 90024709
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-pentanoyloxyphenyl) 2-methylnonanoate
CID 90024209
(2-acetyloxyphenyl) 2-propylhexanoate
CID 90025375

Frequently Asked Questions

What is the IUPAC name of (2-heptanoyloxyphenyl) 2-propylpentanoate?
The IUPAC name of (2-heptanoyloxyphenyl) 2-propylpentanoate (CID 90023976) is (2-heptanoyloxyphenyl) 2-propylpentanoate.
What is the SMILES notation for (2-heptanoyloxyphenyl) 2-propylpentanoate?
The canonical SMILES for (2-heptanoyloxyphenyl) 2-propylpentanoate is CCCCCCC(=O)Oc1ccccc1OC(=O)C(CCC)CCC.
What is the InChIKey of (2-heptanoyloxyphenyl) 2-propylpentanoate?
The InChIKey is NWXDAMVNYMPGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-4-7-8-9-16-20(22)24-18-14-10-11-15-19(18)25-21(23)17(12-5-2)13-6-3/h10-11,14-15,17H,4-9,12-13,16H2,1-3H3.
What are the key properties of (2-heptanoyloxyphenyl) 2-propylpentanoate?
(2-heptanoyloxyphenyl) 2-propylpentanoate has a molecular weight of 348.48 g/mol, XLogP of 5.68, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptanoyloxyphenyl) 2-propylpentanoate is sourced from PubChem (CID 90023976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).