(4-ethyl-2-nonanoyloxyphenyl) nonanoate

C26H42O4 — CID 140675670

IUPAC(4-ethyl-2-nonanoyloxyphenyl) nonanoate
SMILESCCCCCCCCC(=O)Oc1ccc(CC)cc1OC(=O)CCCCCCCC
InChIInChI=1S/C26H42O4/c1-4-7-9-11-13-15-17-25(27)29-23-20-19-22(6-3)21-24(23)30-26(28)18-16-14-12-10-8-5-2/h19-21H,4-18H2,1-3H3
InChIKeyAHVJDUGVWQABMK-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.56
Rot. Bonds17

About (4-ethyl-2-nonanoyloxyphenyl) nonanoate

(4-ethyl-2-nonanoyloxyphenyl) nonanoate (PubChem CID 140675670) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is (4-ethyl-2-nonanoyloxyphenyl) nonanoate.

Molecular Properties

Compound Name(4-ethyl-2-nonanoyloxyphenyl) nonanoate
PubChem CID140675670
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name(4-ethyl-2-nonanoyloxyphenyl) nonanoate
SMILESCCCCCCCCC(=O)Oc1ccc(CC)cc1OC(=O)CCCCCCCC
InChIInChI=1S/C26H42O4/c1-4-7-9-11-13-15-17-25(27)29-23-20-19-22(6-3)21-24(23)30-26(28)18-16-14-12-10-8-5-2/h19-21H,4-18H2,1-3H3
InChIKeyAHVJDUGVWQABMK-UHFFFAOYSA-N
XLogP7.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.56
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

(4-decyl-2-pentanoyloxyphenyl) pentanoate
CID 90024332
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(4-iodo-2-nonanoyloxyphenyl) nonanoate
CID 140675688
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
(4-bromo-2-heptanoyloxyphenyl) heptanoate
CID 90031668
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
(4-ethyl-2-propanoyloxyphenyl) propanoate
CID 90024003
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2-nonanoyloxyphenyl) nonanoate?
The IUPAC name of (4-ethyl-2-nonanoyloxyphenyl) nonanoate (CID 140675670) is (4-ethyl-2-nonanoyloxyphenyl) nonanoate.
What is the SMILES notation for (4-ethyl-2-nonanoyloxyphenyl) nonanoate?
The canonical SMILES for (4-ethyl-2-nonanoyloxyphenyl) nonanoate is CCCCCCCCC(=O)Oc1ccc(CC)cc1OC(=O)CCCCCCCC.
What is the InChIKey of (4-ethyl-2-nonanoyloxyphenyl) nonanoate?
The InChIKey is AHVJDUGVWQABMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-4-7-9-11-13-15-17-25(27)29-23-20-19-22(6-3)21-24(23)30-26(28)18-16-14-12-10-8-5-2/h19-21H,4-18H2,1-3H3.
What are the key properties of (4-ethyl-2-nonanoyloxyphenyl) nonanoate?
(4-ethyl-2-nonanoyloxyphenyl) nonanoate has a molecular weight of 418.62 g/mol, XLogP of 7.56, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2-nonanoyloxyphenyl) nonanoate is sourced from PubChem (CID 140675670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).