[3-ethyl-5-(2-methyloctanoyloxy)phenyl] 2-ethyloctanoate

C27H44O4 — CID 177246749

IUPAC[3-ethyl-5-(2-methyloctanoyloxy)phenyl] 2-ethyloctanoate
SMILESCCCCCCC(C)C(=O)Oc1cc(CC)cc(OC(=O)C(CC)CCCCCC)c1
InChIInChI=1S/C27H44O4/c1-6-10-12-14-16-21(5)26(28)30-24-18-22(8-3)19-25(20-24)31-27(29)23(9-4)17-15-13-11-7-2/h18-21,23H,6-17H2,1-5H3
InChIKeyOIJSOIWQCXCFHR-UHFFFAOYSA-N
MW432.65 g/mol
LogP7.66
Rot. Bonds16

About [3-ethyl-5-(2-methyloctanoyloxy)phenyl] 2-ethyloctanoate

[3-ethyl-5-(2-methyloctanoyloxy)phenyl] 2-ethyloctanoate (PubChem CID 177246749) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is [3-ethyl-5-(2-methyloctanoyloxy)phenyl] 2-ethyloctanoate.

Molecular Properties

Compound Name[3-ethyl-5-(2-methyloctanoyloxy)phenyl] 2-ethyloctanoate
PubChem CID177246749
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name[3-ethyl-5-(2-methyloctanoyloxy)phenyl] 2-ethyloctanoate
SMILESCCCCCCC(C)C(=O)Oc1cc(CC)cc(OC(=O)C(CC)CCCCCC)c1
InChIInChI=1S/C27H44O4/c1-6-10-12-14-16-21(5)26(28)30-24-18-22(8-3)19-25(20-24)31-27(29)23(9-4)17-15-13-11-7-2/h18-21,23H,6-17H2,1-5H3
InChIKeyOIJSOIWQCXCFHR-UHFFFAOYSA-N
XLogP7.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.66
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-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate
CID 177246646
ethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate
CID 177246649
(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440
phenyl 2-ethyloctanoate
CID 54211656
[3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate
CID 177246707
(3,5-dibutyl-4-hydroxyphenyl) 2-methylicosanoate
CID 175545042
(4-carbamoylphenyl) 2-methyloctanoate
CID 175295976
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
4-(2-methyldecanoyloxy)benzoic acid
CID 19889091
phenyl 2-ethylhexanoate
CID 11106897
ethyl 2-ethyldocosanoate
CID 175304380

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-5-(2-methyloctanoyloxy)phenyl] 2-ethyloctanoate?
The IUPAC name of [3-ethyl-5-(2-methyloctanoyloxy)phenyl] 2-ethyloctanoate (CID 177246749) is [3-ethyl-5-(2-methyloctanoyloxy)phenyl] 2-ethyloctanoate.
What is the SMILES notation for [3-ethyl-5-(2-methyloctanoyloxy)phenyl] 2-ethyloctanoate?
The canonical SMILES for [3-ethyl-5-(2-methyloctanoyloxy)phenyl] 2-ethyloctanoate is CCCCCCC(C)C(=O)Oc1cc(CC)cc(OC(=O)C(CC)CCCCCC)c1.
What is the InChIKey of [3-ethyl-5-(2-methyloctanoyloxy)phenyl] 2-ethyloctanoate?
The InChIKey is OIJSOIWQCXCFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4/c1-6-10-12-14-16-21(5)26(28)30-24-18-22(8-3)19-25(20-24)31-27(29)23(9-4)17-15-13-11-7-2/h18-21,23H,6-17H2,1-5H3.
What are the key properties of [3-ethyl-5-(2-methyloctanoyloxy)phenyl] 2-ethyloctanoate?
[3-ethyl-5-(2-methyloctanoyloxy)phenyl] 2-ethyloctanoate has a molecular weight of 432.65 g/mol, XLogP of 7.66, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-5-(2-methyloctanoyloxy)phenyl] 2-ethyloctanoate is sourced from PubChem (CID 177246749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).