1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate

C26H36O3 — CID 19823075

IUPAC1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate
SMILESCCCCCc1ccc(-c2ccc(OCC(C)OC(=O)CC(C)CC)cc2)cc1
InChIInChI=1S/C26H36O3/c1-5-7-8-9-22-10-12-23(13-11-22)24-14-16-25(17-15-24)28-19-21(4)29-26(27)18-20(3)6-2/h10-17,20-21H,5-9,18-19H2,1-4H3
InChIKeyUHSHJBLOTYANRK-UHFFFAOYSA-N
MW396.57 g/mol
LogP6.83
Rot. Bonds12

About 1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate

1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate (PubChem CID 19823075) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is 1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate.

Molecular Properties

Compound Name1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate
PubChem CID19823075
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate
SMILESCCCCCc1ccc(-c2ccc(OCC(C)OC(=O)CC(C)CC)cc2)cc1
InChIInChI=1S/C26H36O3/c1-5-7-8-9-22-10-12-23(13-11-22)24-14-16-25(17-15-24)28-19-21(4)29-26(27)18-20(3)6-2/h10-17,20-21H,5-9,18-19H2,1-4H3
InChIKeyUHSHJBLOTYANRK-UHFFFAOYSA-N
XLogP6.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate
CID 19866173
1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866159
1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate
CID 19866150
1-[4-[4-(5-decylpyrimidin-2-yl)phenyl]phenoxy]propan-2-yl 3-fluoropentanoate
CID 54354358
1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate
CID 14766686
1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate
CID 19823077
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866194
1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
CID 19866113
1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate
CID 19866153
1-(4-pentylphenoxy)propan-2-ol
CID 142276328
1-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl propanoate
CID 19823005
5-heptyl-2-[4-(2-methylbutoxy)phenyl]pyridine
CID 67813109

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate?
The IUPAC name of 1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate (CID 19823075) is 1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate.
What is the SMILES notation for 1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate?
The canonical SMILES for 1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate is CCCCCc1ccc(-c2ccc(OCC(C)OC(=O)CC(C)CC)cc2)cc1.
What is the InChIKey of 1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate?
The InChIKey is UHSHJBLOTYANRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3/c1-5-7-8-9-22-10-12-23(13-11-22)24-14-16-25(17-15-24)28-19-21(4)29-26(27)18-20(3)6-2/h10-17,20-21H,5-9,18-19H2,1-4H3.
What are the key properties of 1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate?
1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate has a molecular weight of 396.57 g/mol, XLogP of 6.83, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate is sourced from PubChem (CID 19823075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).