(2-heptanoyloxy-3-methylphenyl) heptanoate

C21H32O4 — CID 90024069

IUPAC(2-heptanoyloxy-3-methylphenyl) heptanoate
SMILESCCCCCCC(=O)Oc1cccc(C)c1OC(=O)CCCCCC
InChIInChI=1S/C21H32O4/c1-4-6-8-10-15-19(22)24-18-14-12-13-17(3)21(18)25-20(23)16-11-9-7-5-2/h12-14H,4-11,15-16H2,1-3H3
InChIKeyZJJFXQIDIUIMAR-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.75
Rot. Bonds12

About (2-heptanoyloxy-3-methylphenyl) heptanoate

(2-heptanoyloxy-3-methylphenyl) heptanoate (PubChem CID 90024069) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (2-heptanoyloxy-3-methylphenyl) heptanoate.

Molecular Properties

Compound Name(2-heptanoyloxy-3-methylphenyl) heptanoate
PubChem CID90024069
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(2-heptanoyloxy-3-methylphenyl) heptanoate
SMILESCCCCCCC(=O)Oc1cccc(C)c1OC(=O)CCCCCC
InChIInChI=1S/C21H32O4/c1-4-6-8-10-15-19(22)24-18-14-12-13-17(3)21(18)25-20(23)16-11-9-7-5-2/h12-14H,4-11,15-16H2,1-3H3
InChIKeyZJJFXQIDIUIMAR-UHFFFAOYSA-N
XLogP5.75
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 ≤ 55.75
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

[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985
(2-hydroxy-3-methylphenyl) hexanoate
CID 101290723
(2-heptanoyloxy-3-heptylphenyl) heptanoate
CID 90024694
(3-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044
(2-octanoyloxy-3-pentylphenyl) octanoate
CID 90031698
(2-heptanoyloxy-3-hexylphenyl) heptanoate
CID 90023843
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2,3-dihydroxyphenyl) octanoate
CID 174963851
10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate
CID 91711603

Frequently Asked Questions

What is the IUPAC name of (2-heptanoyloxy-3-methylphenyl) heptanoate?
The IUPAC name of (2-heptanoyloxy-3-methylphenyl) heptanoate (CID 90024069) is (2-heptanoyloxy-3-methylphenyl) heptanoate.
What is the SMILES notation for (2-heptanoyloxy-3-methylphenyl) heptanoate?
The canonical SMILES for (2-heptanoyloxy-3-methylphenyl) heptanoate is CCCCCCC(=O)Oc1cccc(C)c1OC(=O)CCCCCC.
What is the InChIKey of (2-heptanoyloxy-3-methylphenyl) heptanoate?
The InChIKey is ZJJFXQIDIUIMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-4-6-8-10-15-19(22)24-18-14-12-13-17(3)21(18)25-20(23)16-11-9-7-5-2/h12-14H,4-11,15-16H2,1-3H3.
What are the key properties of (2-heptanoyloxy-3-methylphenyl) heptanoate?
(2-heptanoyloxy-3-methylphenyl) heptanoate has a molecular weight of 348.48 g/mol, XLogP of 5.75, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptanoyloxy-3-methylphenyl) heptanoate is sourced from PubChem (CID 90024069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).