[3,5-bis(4-ethyldecanoyloxy)-4-methylphenyl] 4-ethyldecanoate

C43H74O6 — CID 177246683

IUPAC[3,5-bis(4-ethyldecanoyloxy)-4-methylphenyl] 4-ethyldecanoate
SMILESCCCCCCC(CC)CCC(=O)Oc1cc(OC(=O)CCC(CC)CCCCCC)c(C)c(OC(=O)CCC(CC)CCCCCC)c1
InChIInChI=1S/C43H74O6/c1-8-14-17-20-23-35(11-4)26-29-41(44)47-38-32-39(48-42(45)30-27-36(12-5)24-21-18-15-9-2)34(7)40(33-38)49-43(46)31-28-37(13-6)25-22-19-16-10-3/h32-33,35-37H,8-31H2,1-7H3
InChIKeyUOJUXCOKGBDSPM-UHFFFAOYSA-N
MW687.06 g/mol
LogP13.04
Rot. Bonds30

About [3,5-bis(4-ethyldecanoyloxy)-4-methylphenyl] 4-ethyldecanoate

[3,5-bis(4-ethyldecanoyloxy)-4-methylphenyl] 4-ethyldecanoate (PubChem CID 177246683) has the molecular formula C43H74O6 and a molecular weight of 687.06 g/mol. Its IUPAC name is [3,5-bis(4-ethyldecanoyloxy)-4-methylphenyl] 4-ethyldecanoate.

Molecular Properties

Compound Name[3,5-bis(4-ethyldecanoyloxy)-4-methylphenyl] 4-ethyldecanoate
PubChem CID177246683
Molecular FormulaC43H74O6
Molecular Weight687.06 g/mol
Exact Mass686.55
IUPAC Name[3,5-bis(4-ethyldecanoyloxy)-4-methylphenyl] 4-ethyldecanoate
SMILESCCCCCCC(CC)CCC(=O)Oc1cc(OC(=O)CCC(CC)CCCCCC)c(C)c(OC(=O)CCC(CC)CCCCCC)c1
InChIInChI=1S/C43H74O6/c1-8-14-17-20-23-35(11-4)26-29-41(44)47-38-32-39(48-42(45)30-27-36(12-5)24-21-18-15-9-2)34(7)40(33-38)49-43(46)31-28-37(13-6)25-22-19-16-10-3/h32-33,35-37H,8-31H2,1-7H3
InChIKeyUOJUXCOKGBDSPM-UHFFFAOYSA-N
XLogP13.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.06
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-methyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate
CID 177246709
phenyl 4-hexyldodecanoate
CID 130176668
(2-octanoyloxyphenyl) 7-ethylnonanoate
CID 90024672
(2-nonanoyloxyphenyl) 9-ethylundecanoate
CID 90023921
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
[3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate
CID 177246682
(3-methoxy-5-methylphenyl) 4-methylnonanoate
CID 177246677
dimethyl 4-nonylheptanedioate
CID 168749478
(2-pentanoyloxyphenyl) 9-ethylundecanoate
CID 90024393
[3-pentadecanoyloxy-5-[2,4,6-tri(pentadecanoyloxy)phenyl]phenyl] pentadecanoate
CID 102446570
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
dioctyl 4-ethyloctadecanedioate
CID 87117289

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(4-ethyldecanoyloxy)-4-methylphenyl] 4-ethyldecanoate?
The IUPAC name of [3,5-bis(4-ethyldecanoyloxy)-4-methylphenyl] 4-ethyldecanoate (CID 177246683) is [3,5-bis(4-ethyldecanoyloxy)-4-methylphenyl] 4-ethyldecanoate.
What is the SMILES notation for [3,5-bis(4-ethyldecanoyloxy)-4-methylphenyl] 4-ethyldecanoate?
The canonical SMILES for [3,5-bis(4-ethyldecanoyloxy)-4-methylphenyl] 4-ethyldecanoate is CCCCCCC(CC)CCC(=O)Oc1cc(OC(=O)CCC(CC)CCCCCC)c(C)c(OC(=O)CCC(CC)CCCCCC)c1.
What is the InChIKey of [3,5-bis(4-ethyldecanoyloxy)-4-methylphenyl] 4-ethyldecanoate?
The InChIKey is UOJUXCOKGBDSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H74O6/c1-8-14-17-20-23-35(11-4)26-29-41(44)47-38-32-39(48-42(45)30-27-36(12-5)24-21-18-15-9-2)34(7)40(33-38)49-43(46)31-28-37(13-6)25-22-19-16-10-3/h32-33,35-37H,8-31H2,1-7H3.
What are the key properties of [3,5-bis(4-ethyldecanoyloxy)-4-methylphenyl] 4-ethyldecanoate?
[3,5-bis(4-ethyldecanoyloxy)-4-methylphenyl] 4-ethyldecanoate has a molecular weight of 687.06 g/mol, XLogP of 13.04, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(4-ethyldecanoyloxy)-4-methylphenyl] 4-ethyldecanoate is sourced from PubChem (CID 177246683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).