(2-octanoyloxy-3-pentylphenyl) octanoate

C27H44O4 — CID 90031698

IUPAC(2-octanoyloxy-3-pentylphenyl) octanoate
SMILESCCCCCCCC(=O)Oc1cccc(CCCCC)c1OC(=O)CCCCCCC
InChIInChI=1S/C27H44O4/c1-4-7-10-12-15-21-25(28)30-24-20-17-19-23(18-14-9-6-3)27(24)31-26(29)22-16-13-11-8-5-2/h17,19-20H,4-16,18,21-22H2,1-3H3
InChIKeyXGLNVHWEPLMZKP-UHFFFAOYSA-N
MW432.65 g/mol
LogP7.95
Rot. Bonds18

About (2-octanoyloxy-3-pentylphenyl) octanoate

(2-octanoyloxy-3-pentylphenyl) octanoate (PubChem CID 90031698) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (2-octanoyloxy-3-pentylphenyl) octanoate.

Molecular Properties

Compound Name(2-octanoyloxy-3-pentylphenyl) octanoate
PubChem CID90031698
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(2-octanoyloxy-3-pentylphenyl) octanoate
SMILESCCCCCCCC(=O)Oc1cccc(CCCCC)c1OC(=O)CCCCCCC
InChIInChI=1S/C27H44O4/c1-4-7-10-12-15-21-25(28)30-24-20-17-19-23(18-14-9-6-3)27(24)31-26(29)22-16-13-11-8-5-2/h17,19-20H,4-16,18,21-22H2,1-3H3
InChIKeyXGLNVHWEPLMZKP-UHFFFAOYSA-N
XLogP7.95
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 ≤ 57.95
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

(3-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044
(2-heptanoyloxy-3-hexylphenyl) heptanoate
CID 90023843
(2-heptanoyloxy-3-heptylphenyl) heptanoate
CID 90024694
[3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate
CID 90032144
(3-octyl-2-propanoyloxyphenyl) propanoate
CID 90024469
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90024102
[2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate
CID 90024541
(2-butylphenyl) heptanoate
CID 174752074
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(2-acetyloxy-3-dodecylphenyl) acetate
CID 140675695

Frequently Asked Questions

What is the IUPAC name of (2-octanoyloxy-3-pentylphenyl) octanoate?
The IUPAC name of (2-octanoyloxy-3-pentylphenyl) octanoate (CID 90031698) is (2-octanoyloxy-3-pentylphenyl) octanoate.
What is the SMILES notation for (2-octanoyloxy-3-pentylphenyl) octanoate?
The canonical SMILES for (2-octanoyloxy-3-pentylphenyl) octanoate is CCCCCCCC(=O)Oc1cccc(CCCCC)c1OC(=O)CCCCCCC.
What is the InChIKey of (2-octanoyloxy-3-pentylphenyl) octanoate?
The InChIKey is XGLNVHWEPLMZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4/c1-4-7-10-12-15-21-25(28)30-24-20-17-19-23(18-14-9-6-3)27(24)31-26(29)22-16-13-11-8-5-2/h17,19-20H,4-16,18,21-22H2,1-3H3.
What are the key properties of (2-octanoyloxy-3-pentylphenyl) octanoate?
(2-octanoyloxy-3-pentylphenyl) octanoate has a molecular weight of 432.65 g/mol, XLogP of 7.95, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octanoyloxy-3-pentylphenyl) octanoate is sourced from PubChem (CID 90031698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).