[2-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate

C26H42O5 — CID 90031833

IUPAC[2-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate
SMILESCC(C)CCCCC(=O)Oc1cccc(OCC(C)C)c1OC(=O)CCCCC(C)C
InChIInChI=1S/C26H42O5/c1-19(2)12-7-9-16-24(27)30-23-15-11-14-22(29-18-21(5)6)26(23)31-25(28)17-10-8-13-20(3)4/h11,14-15,19-21H,7-10,12-13,16-18H2,1-6H3
InChIKeyOPOZLPZPLBGXNM-UHFFFAOYSA-N
MW434.62 g/mol
LogP6.97
Rot. Bonds15

About [2-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate

[2-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate (PubChem CID 90031833) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is [2-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate.

Molecular Properties

Compound Name[2-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate
PubChem CID90031833
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Name[2-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate
SMILESCC(C)CCCCC(=O)Oc1cccc(OCC(C)C)c1OC(=O)CCCCC(C)C
InChIInChI=1S/C26H42O5/c1-19(2)12-7-9-16-24(27)30-23-15-11-14-22(29-18-21(5)6)26(23)31-25(28)17-10-8-13-20(3)4/h11,14-15,19-21H,7-10,12-13,16-18H2,1-6H3
InChIKeyOPOZLPZPLBGXNM-UHFFFAOYSA-N
XLogP6.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(6-methylheptanoyloxy)-3-phenylphenyl] 6-methylheptanoate
CID 152710252
[3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate
CID 90032144
[2-(6-methylheptanoyloxy)-4-(2-methylpropoxy)phenyl] 6-methylheptanoate
CID 90031574
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985
[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90024102
(2-pentanoyloxy-3-pentoxyphenyl) pentanoate
CID 90032453
[3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90024465
[2-(4-methylpentanoyloxy)-3-phenoxyphenyl] 4-methylpentanoate
CID 90025074
(2-acetyloxyphenyl) 5-methylhexanoate
CID 90024493
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
[2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate
CID 90024541

Frequently Asked Questions

What is the IUPAC name of [2-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate?
The IUPAC name of [2-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate (CID 90031833) is [2-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate.
What is the SMILES notation for [2-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate?
The canonical SMILES for [2-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate is CC(C)CCCCC(=O)Oc1cccc(OCC(C)C)c1OC(=O)CCCCC(C)C.
What is the InChIKey of [2-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate?
The InChIKey is OPOZLPZPLBGXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O5/c1-19(2)12-7-9-16-24(27)30-23-15-11-14-22(29-18-21(5)6)26(23)31-25(28)17-10-8-13-20(3)4/h11,14-15,19-21H,7-10,12-13,16-18H2,1-6H3.
What are the key properties of [2-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate?
[2-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate has a molecular weight of 434.62 g/mol, XLogP of 6.97, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate is sourced from PubChem (CID 90031833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).