[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] formate

C22H28O3 — CID 88909579

IUPAC[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] formate
SMILESCCC(C)(CC)Oc1ccc(C(C)(C)c2ccc(OC=O)cc2)cc1
InChIInChI=1S/C22H28O3/c1-6-22(5,7-2)25-20-14-10-18(11-15-20)21(3,4)17-8-12-19(13-9-17)24-16-23/h8-16H,6-7H2,1-5H3
InChIKeyLVIWZLYTVMCABO-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.51
Rot. Bonds8

About [4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] formate

[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] formate (PubChem CID 88909579) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is [4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] formate.

Molecular Properties

Compound Name[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] formate
PubChem CID88909579
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] formate
SMILESCCC(C)(CC)Oc1ccc(C(C)(C)c2ccc(OC=O)cc2)cc1
InChIInChI=1S/C22H28O3/c1-6-22(5,7-2)25-20-14-10-18(11-15-20)21(3,4)17-8-12-19(13-9-17)24-16-23/h8-16H,6-7H2,1-5H3
InChIKeyLVIWZLYTVMCABO-UHFFFAOYSA-N
XLogP5.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylpentan-3-yloxy)-4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]benzene
CID 70794455
(4-tert-butylphenyl) formate
CID 15727718
4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol
CID 71047983
1-(1,1-dibromopropoxy)-4-[2-[4-(1,1-dibromopropoxy)phenyl]propan-2-yl]benzene
CID 67068398
[4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate
CID 138525295
1-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl]sulfanylphenyl]sulfonylphenyl]-4-[4-(3-methylpentan-3-yl)phenyl]sulfanylbenzene
CID 134502793
2-[4-[2-[4-(2-oxoethoxy)phenyl]propan-2-yl]phenoxy]acetaldehyde
CID 19379183
[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenyl]phenoxy]benzoyl]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone
CID 134502787
1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene
CID 143591790
[7-(2-methylbutan-2-yloxy)-9,10-dihydrophenanthren-2-yl] formate
CID 89379332
2,2-dimethyl-1-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]butan-1-one
CID 70658144
1-propa-1,2-dienoxy-4-[2-(4-propa-1,2-dienoxyphenyl)propan-2-yl]benzene
CID 14597339

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] formate?
The IUPAC name of [4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] formate (CID 88909579) is [4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] formate.
What is the SMILES notation for [4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] formate?
The canonical SMILES for [4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] formate is CCC(C)(CC)Oc1ccc(C(C)(C)c2ccc(OC=O)cc2)cc1.
What is the InChIKey of [4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] formate?
The InChIKey is LVIWZLYTVMCABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-6-22(5,7-2)25-20-14-10-18(11-15-20)21(3,4)17-8-12-19(13-9-17)24-16-23/h8-16H,6-7H2,1-5H3.
What are the key properties of [4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] formate?
[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] formate has a molecular weight of 340.46 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] formate is sourced from PubChem (CID 88909579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).