[2-(6-methylheptanoyloxy)-3-phenylphenyl] 6-methylheptanoate

C28H38O4 — CID 152710252

IUPAC[2-(6-methylheptanoyloxy)-3-phenylphenyl] 6-methylheptanoate
SMILESCC(C)CCCCC(=O)Oc1cccc(-c2ccccc2)c1OC(=O)CCCCC(C)C
InChIInChI=1S/C28H38O4/c1-21(2)13-8-10-19-26(29)31-25-18-12-17-24(23-15-6-5-7-16-23)28(25)32-27(30)20-11-9-14-22(3)4/h5-7,12,15-18,21-22H,8-11,13-14,19-20H2,1-4H3
InChIKeyZTLLKYKLFYISPE-UHFFFAOYSA-N
MW438.61 g/mol
LogP7.60
Rot. Bonds13

About [2-(6-methylheptanoyloxy)-3-phenylphenyl] 6-methylheptanoate

[2-(6-methylheptanoyloxy)-3-phenylphenyl] 6-methylheptanoate (PubChem CID 152710252) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is [2-(6-methylheptanoyloxy)-3-phenylphenyl] 6-methylheptanoate.

Molecular Properties

Compound Name[2-(6-methylheptanoyloxy)-3-phenylphenyl] 6-methylheptanoate
PubChem CID152710252
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name[2-(6-methylheptanoyloxy)-3-phenylphenyl] 6-methylheptanoate
SMILESCC(C)CCCCC(=O)Oc1cccc(-c2ccccc2)c1OC(=O)CCCCC(C)C
InChIInChI=1S/C28H38O4/c1-21(2)13-8-10-19-26(29)31-25-18-12-17-24(23-15-6-5-7-16-23)28(25)32-27(30)20-11-9-14-22(3)4/h5-7,12,15-18,21-22H,8-11,13-14,19-20H2,1-4H3
InChIKeyZTLLKYKLFYISPE-UHFFFAOYSA-N
XLogP7.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 57.60
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-(6-methylheptanoyloxy)-3-(2-methylpropoxy)phenyl] 6-methylheptanoate
CID 90031833
[3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate
CID 90032144
[2-(4-methylpentanoyloxy)-3-phenoxyphenyl] 4-methylpentanoate
CID 90025074
(2-acetyloxyphenyl) 5-methylhexanoate
CID 90024493
[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90024102
[3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90024465
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
dinaphthalen-1-yl dodecanedioate
CID 14512922
[2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate
CID 90024541
(2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate
CID 147633701
1-O-pentyl 10-O-(2-phenylphenyl) decanedioate
CID 91725688
1-O-octyl 10-O-(2-phenylphenyl) decanedioate
CID 91725692

Frequently Asked Questions

What is the IUPAC name of [2-(6-methylheptanoyloxy)-3-phenylphenyl] 6-methylheptanoate?
The IUPAC name of [2-(6-methylheptanoyloxy)-3-phenylphenyl] 6-methylheptanoate (CID 152710252) is [2-(6-methylheptanoyloxy)-3-phenylphenyl] 6-methylheptanoate.
What is the SMILES notation for [2-(6-methylheptanoyloxy)-3-phenylphenyl] 6-methylheptanoate?
The canonical SMILES for [2-(6-methylheptanoyloxy)-3-phenylphenyl] 6-methylheptanoate is CC(C)CCCCC(=O)Oc1cccc(-c2ccccc2)c1OC(=O)CCCCC(C)C.
What is the InChIKey of [2-(6-methylheptanoyloxy)-3-phenylphenyl] 6-methylheptanoate?
The InChIKey is ZTLLKYKLFYISPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4/c1-21(2)13-8-10-19-26(29)31-25-18-12-17-24(23-15-6-5-7-16-23)28(25)32-27(30)20-11-9-14-22(3)4/h5-7,12,15-18,21-22H,8-11,13-14,19-20H2,1-4H3.
What are the key properties of [2-(6-methylheptanoyloxy)-3-phenylphenyl] 6-methylheptanoate?
[2-(6-methylheptanoyloxy)-3-phenylphenyl] 6-methylheptanoate has a molecular weight of 438.61 g/mol, XLogP of 7.60, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methylheptanoyloxy)-3-phenylphenyl] 6-methylheptanoate is sourced from PubChem (CID 152710252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).