[4-[2-(4-pentan-3-yloxyphenyl)propan-2-yl]phenyl] 2-ethylbutanoate

C26H36O3 — CID 130222536

IUPAC[4-[2-(4-pentan-3-yloxyphenyl)propan-2-yl]phenyl] 2-ethylbutanoate
SMILESCCC(CC)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(CC)CC)cc2)cc1
InChIInChI=1S/C26H36O3/c1-7-19(8-2)25(27)29-24-17-13-21(14-18-24)26(5,6)20-11-15-23(16-12-20)28-22(9-3)10-4/h11-19,22H,7-10H2,1-6H3
InChIKeyHKEJOQGMZOJVSD-UHFFFAOYSA-N
MW396.57 g/mol
LogP6.92
Rot. Bonds10

About [4-[2-(4-pentan-3-yloxyphenyl)propan-2-yl]phenyl] 2-ethylbutanoate

[4-[2-(4-pentan-3-yloxyphenyl)propan-2-yl]phenyl] 2-ethylbutanoate (PubChem CID 130222536) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is [4-[2-(4-pentan-3-yloxyphenyl)propan-2-yl]phenyl] 2-ethylbutanoate.

Molecular Properties

Compound Name[4-[2-(4-pentan-3-yloxyphenyl)propan-2-yl]phenyl] 2-ethylbutanoate
PubChem CID130222536
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name[4-[2-(4-pentan-3-yloxyphenyl)propan-2-yl]phenyl] 2-ethylbutanoate
SMILESCCC(CC)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(CC)CC)cc2)cc1
InChIInChI=1S/C26H36O3/c1-7-19(8-2)25(27)29-24-17-13-21(14-18-24)26(5,6)20-11-15-23(16-12-20)28-22(9-3)10-4/h11-19,22H,7-10H2,1-6H3
InChIKeyHKEJOQGMZOJVSD-UHFFFAOYSA-N
XLogP6.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate
CID 118043540
[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl] 2-methylpentanoate
CID 145094437
[2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate
CID 118108382
2-[4-[2-[4-(1-carboxyethoxy)phenyl]propan-2-yl]phenoxy]propanoic acid
CID 110193293
O-(4-pentan-3-yloxyphenyl)hydroxylamine
CID 163751792
4-[2-[4-(1-hydroxypropoxy)phenyl]propan-2-yl]phenol
CID 70641733
1-[4-[2-[4-[1-[(Z)-2-hydroxybut-2-enoyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl (Z)-2-hydroxybut-2-enoate
CID 141012098
phenyl 2-(aminomethyl)butanoate
CID 174556274
(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
bis(4-methylphenyl) (2R)-2-ethylbutanedioate
CID 174392449
phenyl 2-ethylhexanoate
CID 11106897
[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenyl] 2-ethylpentanoate
CID 89264578

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-pentan-3-yloxyphenyl)propan-2-yl]phenyl] 2-ethylbutanoate?
The IUPAC name of [4-[2-(4-pentan-3-yloxyphenyl)propan-2-yl]phenyl] 2-ethylbutanoate (CID 130222536) is [4-[2-(4-pentan-3-yloxyphenyl)propan-2-yl]phenyl] 2-ethylbutanoate.
What is the SMILES notation for [4-[2-(4-pentan-3-yloxyphenyl)propan-2-yl]phenyl] 2-ethylbutanoate?
The canonical SMILES for [4-[2-(4-pentan-3-yloxyphenyl)propan-2-yl]phenyl] 2-ethylbutanoate is CCC(CC)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(CC)CC)cc2)cc1.
What is the InChIKey of [4-[2-(4-pentan-3-yloxyphenyl)propan-2-yl]phenyl] 2-ethylbutanoate?
The InChIKey is HKEJOQGMZOJVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3/c1-7-19(8-2)25(27)29-24-17-13-21(14-18-24)26(5,6)20-11-15-23(16-12-20)28-22(9-3)10-4/h11-19,22H,7-10H2,1-6H3.
What are the key properties of [4-[2-(4-pentan-3-yloxyphenyl)propan-2-yl]phenyl] 2-ethylbutanoate?
[4-[2-(4-pentan-3-yloxyphenyl)propan-2-yl]phenyl] 2-ethylbutanoate has a molecular weight of 396.57 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-pentan-3-yloxyphenyl)propan-2-yl]phenyl] 2-ethylbutanoate is sourced from PubChem (CID 130222536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).