[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate

C26H42O4 — CID 90025511

IUPAC[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
SMILESCCCCCC(CCC)C(=O)Oc1ccccc1OC(=O)C(CCC)CCCCC
InChIInChI=1S/C26H42O4/c1-5-9-11-17-21(15-7-3)25(27)29-23-19-13-14-20-24(23)30-26(28)22(16-8-4)18-12-10-6-2/h13-14,19-22H,5-12,15-18H2,1-4H3
InChIKeyVDCKXSMGMBBUDV-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.49
Rot. Bonds16

About [2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate

[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate (PubChem CID 90025511) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is [2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate.

Molecular Properties

Compound Name[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
PubChem CID90025511
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
SMILESCCCCCC(CCC)C(=O)Oc1ccccc1OC(=O)C(CCC)CCCCC
InChIInChI=1S/C26H42O4/c1-5-9-11-17-21(15-7-3)25(27)29-23-19-13-14-20-24(23)30-26(28)22(16-8-4)18-12-10-6-2/h13-14,19-22H,5-12,15-18H2,1-4H3
InChIKeyVDCKXSMGMBBUDV-UHFFFAOYSA-N
XLogP7.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.49
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-propanoyloxyphenyl) 2-propyloctanoate
CID 90024709
[2-(2-propyloctanoyloxy)phenyl] undecanoate
CID 90024236
(2-pentanoyloxyphenyl) 2-propylnonanoate
CID 90024509
(2-acetyloxyphenyl) 2-propylhexanoate
CID 90025375
(2-heptanoyloxyphenyl) 2-propylpentanoate
CID 90023976
[2-(2-propylpentanoyloxy)phenyl] octanoate
CID 90024642
[2-(trifluoromethyl)phenyl] 2-propylheptanoate
CID 150187498
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
2-propyldodecaneperoxoic acid
CID 23173793
benzyl 2-propyldecanoate
CID 175305414
[2-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587
[2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate
CID 118108382

Frequently Asked Questions

What is the IUPAC name of [2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate?
The IUPAC name of [2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate (CID 90025511) is [2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate.
What is the SMILES notation for [2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate?
The canonical SMILES for [2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate is CCCCCC(CCC)C(=O)Oc1ccccc1OC(=O)C(CCC)CCCCC.
What is the InChIKey of [2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate?
The InChIKey is VDCKXSMGMBBUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-5-9-11-17-21(15-7-3)25(27)29-23-19-13-14-20-24(23)30-26(28)22(16-8-4)18-12-10-6-2/h13-14,19-22H,5-12,15-18H2,1-4H3.
What are the key properties of [2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate?
[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate has a molecular weight of 418.62 g/mol, XLogP of 7.49, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate is sourced from PubChem (CID 90025511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).