(2-heptanoyloxy-3-hexylphenyl) heptanoate

C26H42O4 — CID 90023843

IUPAC(2-heptanoyloxy-3-hexylphenyl) heptanoate
SMILESCCCCCCC(=O)Oc1cccc(CCCCCC)c1OC(=O)CCCCCC
InChIInChI=1S/C26H42O4/c1-4-7-10-13-17-22-18-16-19-23(29-24(27)20-14-11-8-5-2)26(22)30-25(28)21-15-12-9-6-3/h16,18-19H,4-15,17,20-21H2,1-3H3
InChIKeyKWWLHTXQPFILSG-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.56
Rot. Bonds17

About (2-heptanoyloxy-3-hexylphenyl) heptanoate

(2-heptanoyloxy-3-hexylphenyl) heptanoate (PubChem CID 90023843) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is (2-heptanoyloxy-3-hexylphenyl) heptanoate.

Molecular Properties

Compound Name(2-heptanoyloxy-3-hexylphenyl) heptanoate
PubChem CID90023843
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name(2-heptanoyloxy-3-hexylphenyl) heptanoate
SMILESCCCCCCC(=O)Oc1cccc(CCCCCC)c1OC(=O)CCCCCC
InChIInChI=1S/C26H42O4/c1-4-7-10-13-17-22-18-16-19-23(29-24(27)20-14-11-8-5-2)26(22)30-25(28)21-15-12-9-6-3/h16,18-19H,4-15,17,20-21H2,1-3H3
InChIKeyKWWLHTXQPFILSG-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

(3-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044
(2-octanoyloxy-3-pentylphenyl) octanoate
CID 90031698
(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-heptanoyloxy-3-hexylphenyl) heptanoate?
The IUPAC name of (2-heptanoyloxy-3-hexylphenyl) heptanoate (CID 90023843) is (2-heptanoyloxy-3-hexylphenyl) heptanoate.
What is the SMILES notation for (2-heptanoyloxy-3-hexylphenyl) heptanoate?
The canonical SMILES for (2-heptanoyloxy-3-hexylphenyl) heptanoate is CCCCCCC(=O)Oc1cccc(CCCCCC)c1OC(=O)CCCCCC.
What is the InChIKey of (2-heptanoyloxy-3-hexylphenyl) heptanoate?
The InChIKey is KWWLHTXQPFILSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-4-7-10-13-17-22-18-16-19-23(29-24(27)20-14-11-8-5-2)26(22)30-25(28)21-15-12-9-6-3/h16,18-19H,4-15,17,20-21H2,1-3H3.
What are the key properties of (2-heptanoyloxy-3-hexylphenyl) heptanoate?
(2-heptanoyloxy-3-hexylphenyl) heptanoate 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 (2-heptanoyloxy-3-hexylphenyl) heptanoate is sourced from PubChem (CID 90023843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).