[3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate

C20H30O4 — CID 90031644

IUPAC[3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate
SMILESCCCCC(=O)Oc1cccc(CC(C)C)c1OC(=O)CCCC
InChIInChI=1S/C20H30O4/c1-5-7-12-18(21)23-17-11-9-10-16(14-15(3)4)20(17)24-19(22)13-8-6-2/h9-11,15H,5-8,12-14H2,1-4H3
InChIKeyMHWZZAJFPOXVQY-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.08
Rot. Bonds10

About [3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate

[3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate (PubChem CID 90031644) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is [3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate
PubChem CID90031644
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name[3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate
SMILESCCCCC(=O)Oc1cccc(CC(C)C)c1OC(=O)CCCC
InChIInChI=1S/C20H30O4/c1-5-7-12-18(21)23-17-11-9-10-16(14-15(3)4)20(17)24-19(22)13-8-6-2/h9-11,15H,5-8,12-14H2,1-4H3
InChIKeyMHWZZAJFPOXVQY-UHFFFAOYSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate
CID 90024541
[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90024102
(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
[3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate
CID 90032144
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(3-iodo-2-pentanoyloxyphenyl) pentanoate
CID 90032443
(2-pentanoyloxy-3-pentoxyphenyl) pentanoate
CID 90032453
[2-(2-butylbenzoyl)oxy-3-(2-methylpropyl)phenyl] 2-butylbenzoate
CID 126566862

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate?
The IUPAC name of [3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate (CID 90031644) is [3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate.
What is the SMILES notation for [3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate?
The canonical SMILES for [3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate is CCCCC(=O)Oc1cccc(CC(C)C)c1OC(=O)CCCC.
What is the InChIKey of [3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate?
The InChIKey is MHWZZAJFPOXVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-5-7-12-18(21)23-17-11-9-10-16(14-15(3)4)20(17)24-19(22)13-8-6-2/h9-11,15H,5-8,12-14H2,1-4H3.
What are the key properties of [3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate?
[3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate has a molecular weight of 334.46 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate is sourced from PubChem (CID 90031644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).