(2-decanoyloxy-4-methylphenyl) decanoate

C27H44O4 — CID 140675700

IUPAC(2-decanoyloxy-4-methylphenyl) decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(C)cc1OC(=O)CCCCCCCCC
InChIInChI=1S/C27H44O4/c1-4-6-8-10-12-14-16-18-26(28)30-24-21-20-23(3)22-25(24)31-27(29)19-17-15-13-11-9-7-5-2/h20-22H,4-19H2,1-3H3
InChIKeyIZQUNACKAUZWLI-UHFFFAOYSA-N
MW432.65 g/mol
LogP8.09
Rot. Bonds18

About (2-decanoyloxy-4-methylphenyl) decanoate

(2-decanoyloxy-4-methylphenyl) decanoate (PubChem CID 140675700) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (2-decanoyloxy-4-methylphenyl) decanoate.

Molecular Properties

Compound Name(2-decanoyloxy-4-methylphenyl) decanoate
PubChem CID140675700
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(2-decanoyloxy-4-methylphenyl) decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(C)cc1OC(=O)CCCCCCCCC
InChIInChI=1S/C27H44O4/c1-4-6-8-10-12-14-16-18-26(28)30-24-21-20-23(3)22-25(24)31-27(29)19-17-15-13-11-9-7-5-2/h20-22H,4-19H2,1-3H3
InChIKeyIZQUNACKAUZWLI-UHFFFAOYSA-N
XLogP8.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 58.09
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

(2-hydroxy-5-methylphenyl) octanoate
CID 101290745
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670
(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
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[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
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
(2,3,5-trimethylphenyl) octanoate
CID 177246695

Frequently Asked Questions

What is the IUPAC name of (2-decanoyloxy-4-methylphenyl) decanoate?
The IUPAC name of (2-decanoyloxy-4-methylphenyl) decanoate (CID 140675700) is (2-decanoyloxy-4-methylphenyl) decanoate.
What is the SMILES notation for (2-decanoyloxy-4-methylphenyl) decanoate?
The canonical SMILES for (2-decanoyloxy-4-methylphenyl) decanoate is CCCCCCCCCC(=O)Oc1ccc(C)cc1OC(=O)CCCCCCCCC.
What is the InChIKey of (2-decanoyloxy-4-methylphenyl) decanoate?
The InChIKey is IZQUNACKAUZWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4/c1-4-6-8-10-12-14-16-18-26(28)30-24-21-20-23(3)22-25(24)31-27(29)19-17-15-13-11-9-7-5-2/h20-22H,4-19H2,1-3H3.
What are the key properties of (2-decanoyloxy-4-methylphenyl) decanoate?
(2-decanoyloxy-4-methylphenyl) decanoate has a molecular weight of 432.65 g/mol, XLogP of 8.09, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-decanoyloxy-4-methylphenyl) decanoate is sourced from PubChem (CID 140675700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).