[2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate

C22H34O4 — CID 90024541

IUPAC[2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate
SMILESCCCCCC(=O)Oc1cccc(CC(C)C)c1OC(=O)CCCCC
InChIInChI=1S/C22H34O4/c1-5-7-9-14-20(23)25-19-13-11-12-18(16-17(3)4)22(19)26-21(24)15-10-8-6-2/h11-13,17H,5-10,14-16H2,1-4H3
InChIKeyPHWVWIRUEKHMSL-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.86
Rot. Bonds12

About [2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate

[2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate (PubChem CID 90024541) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate.

Molecular Properties

Compound Name[2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate
PubChem CID90024541
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate
SMILESCCCCCC(=O)Oc1cccc(CC(C)C)c1OC(=O)CCCCC
InChIInChI=1S/C22H34O4/c1-5-7-9-14-20(23)25-19-13-11-12-18(16-17(3)4)22(19)26-21(24)15-10-8-6-2/h11-13,17H,5-10,14-16H2,1-4H3
InChIKeyPHWVWIRUEKHMSL-UHFFFAOYSA-N
XLogP5.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.86
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

[3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate
CID 90031644
(3-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044
(2-octanoyloxy-3-pentylphenyl) octanoate
CID 90031698
(2-heptanoyloxy-3-hexylphenyl) heptanoate
CID 90023843
(2-heptanoyloxy-3-heptylphenyl) heptanoate
CID 90024694
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
[3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate
CID 90032144
[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90024102
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728

Frequently Asked Questions

What is the IUPAC name of [2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate?
The IUPAC name of [2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate (CID 90024541) is [2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate.
What is the SMILES notation for [2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate?
The canonical SMILES for [2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate is CCCCCC(=O)Oc1cccc(CC(C)C)c1OC(=O)CCCCC.
What is the InChIKey of [2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate?
The InChIKey is PHWVWIRUEKHMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-5-7-9-14-20(23)25-19-13-11-12-18(16-17(3)4)22(19)26-21(24)15-10-8-6-2/h11-13,17H,5-10,14-16H2,1-4H3.
What are the key properties of [2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate?
[2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate has a molecular weight of 362.51 g/mol, XLogP of 5.86, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate is sourced from PubChem (CID 90024541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).