[3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate

C31H52O4 — CID 177246646

IUPAC[3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate
SMILESCCCCCCCCC(CC)C(=O)Oc1cc(C)cc(OC(=O)C(CC)CCCCCCCC)c1
InChIInChI=1S/C31H52O4/c1-6-10-12-14-16-18-20-26(8-3)30(32)34-28-22-25(5)23-29(24-28)35-31(33)27(9-4)21-19-17-15-13-11-7-2/h22-24,26-27H,6-21H2,1-5H3
InChIKeyVABLBJFSMXNSBF-UHFFFAOYSA-N
MW488.75 g/mol
LogP9.36
Rot. Bonds20

About [3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate

[3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate (PubChem CID 177246646) has the molecular formula C31H52O4 and a molecular weight of 488.75 g/mol. Its IUPAC name is [3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate.

Molecular Properties

Compound Name[3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate
PubChem CID177246646
Molecular FormulaC31H52O4
Molecular Weight488.75 g/mol
Exact Mass488.39
IUPAC Name[3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate
SMILESCCCCCCCCC(CC)C(=O)Oc1cc(C)cc(OC(=O)C(CC)CCCCCCCC)c1
InChIInChI=1S/C31H52O4/c1-6-10-12-14-16-18-20-26(8-3)30(32)34-28-22-25(5)23-29(24-28)35-31(33)27(9-4)21-19-17-15-13-11-7-2/h22-24,26-27H,6-21H2,1-5H3
InChIKeyVABLBJFSMXNSBF-UHFFFAOYSA-N
XLogP9.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 59.36
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

ethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate
CID 177246649
[3-ethyl-5-(2-methyloctanoyloxy)phenyl] 2-ethyloctanoate
CID 177246749
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440
phenyl 2-ethyloctanoate
CID 54211656
(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
ethyl 2-ethyldocosanoate
CID 175304380
[3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate
CID 177246707
(2-methyl-6-oxopyran-4-yl) 2-ethylhexanoate
CID 67958835
phenyl 2-ethylhexanoate
CID 11106897
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
[3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate
CID 177246682
tert-butyl 2-ethylnonanoate;ethane
CID 175268802

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate?
The IUPAC name of [3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate (CID 177246646) is [3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate.
What is the SMILES notation for [3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate?
The canonical SMILES for [3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate is CCCCCCCCC(CC)C(=O)Oc1cc(C)cc(OC(=O)C(CC)CCCCCCCC)c1.
What is the InChIKey of [3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate?
The InChIKey is VABLBJFSMXNSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O4/c1-6-10-12-14-16-18-20-26(8-3)30(32)34-28-22-25(5)23-29(24-28)35-31(33)27(9-4)21-19-17-15-13-11-7-2/h22-24,26-27H,6-21H2,1-5H3.
What are the key properties of [3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate?
[3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate has a molecular weight of 488.75 g/mol, XLogP of 9.36, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate is sourced from PubChem (CID 177246646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).