(4-decyl-2-pentanoyloxyphenyl) pentanoate

C26H42O4 — CID 90024332

IUPAC(4-decyl-2-pentanoyloxyphenyl) pentanoate
SMILESCCCCCCCCCCc1ccc(OC(=O)CCCC)c(OC(=O)CCCC)c1
InChIInChI=1S/C26H42O4/c1-4-7-10-11-12-13-14-15-16-22-19-20-23(29-25(27)17-8-5-2)24(21-22)30-26(28)18-9-6-3/h19-21H,4-18H2,1-3H3
InChIKeyZCMNPJIIADNOPK-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.56
Rot. Bonds17

About (4-decyl-2-pentanoyloxyphenyl) pentanoate

(4-decyl-2-pentanoyloxyphenyl) pentanoate (PubChem CID 90024332) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is (4-decyl-2-pentanoyloxyphenyl) pentanoate.

Molecular Properties

Compound Name(4-decyl-2-pentanoyloxyphenyl) pentanoate
PubChem CID90024332
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name(4-decyl-2-pentanoyloxyphenyl) pentanoate
SMILESCCCCCCCCCCc1ccc(OC(=O)CCCC)c(OC(=O)CCCC)c1
InChIInChI=1S/C26H42O4/c1-4-7-10-11-12-13-14-15-16-22-19-20-23(29-25(27)17-8-5-2)24(21-22)30-26(28)18-9-6-3/h19-21H,4-18H2,1-3H3
InChIKeyZCMNPJIIADNOPK-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-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670
[4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90031266
(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
(2-decyl-3-methoxy-5-pentylphenyl) 13-(3-chloro-4-methoxyphenyl)tridecanoate
CID 630556
(4-hexadecylphenyl) dodecanoate
CID 70230954
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
[4-methyl-2-[2-(4-pentylphenyl)acetyl]oxyphenyl] 2-(4-pentylphenyl)acetate
CID 20688232
(5-butyl-2-methoxyphenyl) 3-phenylpropanoate
CID 69351156
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118

Frequently Asked Questions

What is the IUPAC name of (4-decyl-2-pentanoyloxyphenyl) pentanoate?
The IUPAC name of (4-decyl-2-pentanoyloxyphenyl) pentanoate (CID 90024332) is (4-decyl-2-pentanoyloxyphenyl) pentanoate.
What is the SMILES notation for (4-decyl-2-pentanoyloxyphenyl) pentanoate?
The canonical SMILES for (4-decyl-2-pentanoyloxyphenyl) pentanoate is CCCCCCCCCCc1ccc(OC(=O)CCCC)c(OC(=O)CCCC)c1.
What is the InChIKey of (4-decyl-2-pentanoyloxyphenyl) pentanoate?
The InChIKey is ZCMNPJIIADNOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-4-7-10-11-12-13-14-15-16-22-19-20-23(29-25(27)17-8-5-2)24(21-22)30-26(28)18-9-6-3/h19-21H,4-18H2,1-3H3.
What are the key properties of (4-decyl-2-pentanoyloxyphenyl) pentanoate?
(4-decyl-2-pentanoyloxyphenyl) pentanoate 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-decyl-2-pentanoyloxyphenyl) pentanoate is sourced from PubChem (CID 90024332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).