[4-[3-[(2S)-2-methylbutoxy]propyl]phenyl] acetate

C16H24O3 — CID 57077990

IUPAC[4-[3-[(2S)-2-methylbutoxy]propyl]phenyl] acetate
SMILESCC[C@H](C)COCCCc1ccc(OC(C)=O)cc1
InChIInChI=1S/C16H24O3/c1-4-13(2)12-18-11-5-6-15-7-9-16(10-8-15)19-14(3)17/h7-10,13H,4-6,11-12H2,1-3H3/t13-/m0/s1
InChIKeyDAIURZIUYZIJAQ-ZDUSSCGKSA-N
MW264.37 g/mol
LogP3.61
Rot. Bonds8

About [4-[3-[(2S)-2-methylbutoxy]propyl]phenyl] acetate

[4-[3-[(2S)-2-methylbutoxy]propyl]phenyl] acetate (PubChem CID 57077990) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is [4-[3-[(2S)-2-methylbutoxy]propyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[(2S)-2-methylbutoxy]propyl]phenyl] acetate
PubChem CID57077990
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name[4-[3-[(2S)-2-methylbutoxy]propyl]phenyl] acetate
SMILESCC[C@H](C)COCCCc1ccc(OC(C)=O)cc1
InChIInChI=1S/C16H24O3/c1-4-13(2)12-18-11-5-6-15-7-9-16(10-8-15)19-14(3)17/h7-10,13H,4-6,11-12H2,1-3H3/t13-/m0/s1
InChIKeyDAIURZIUYZIJAQ-ZDUSSCGKSA-N
XLogP3.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[4-[4-[(2S)-2-methylbutoxy]butyl]phenyl] acetate
CID 57200301
(4-decylphenyl) acetate
CID 57064765
(4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate
CID 14793865
[4-[(3S)-3-aminopentyl]phenyl] acetate
CID 70393777
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-(2-chloroethyl)phenyl] acetate
CID 11847845
[4-[(2R,3S)-2,3-dideuterio-3-hydroxybutyl]phenyl] acetate
CID 10584569
ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 163399694
4-methyl-1-[4-(3-propoxypropyl)phenyl]pentan-3-one
CID 155189144
[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate
CID 172606367
[4-[(3R)-3-hydroxy-7-(4-methoxyphenyl)heptyl]phenyl] acetate
CID 46918951

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2S)-2-methylbutoxy]propyl]phenyl] acetate?
The IUPAC name of [4-[3-[(2S)-2-methylbutoxy]propyl]phenyl] acetate (CID 57077990) is [4-[3-[(2S)-2-methylbutoxy]propyl]phenyl] acetate.
What is the SMILES notation for [4-[3-[(2S)-2-methylbutoxy]propyl]phenyl] acetate?
The canonical SMILES for [4-[3-[(2S)-2-methylbutoxy]propyl]phenyl] acetate is CC[C@H](C)COCCCc1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[3-[(2S)-2-methylbutoxy]propyl]phenyl] acetate?
The InChIKey is DAIURZIUYZIJAQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24O3/c1-4-13(2)12-18-11-5-6-15-7-9-16(10-8-15)19-14(3)17/h7-10,13H,4-6,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of [4-[3-[(2S)-2-methylbutoxy]propyl]phenyl] acetate?
[4-[3-[(2S)-2-methylbutoxy]propyl]phenyl] acetate has a molecular weight of 264.37 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(2S)-2-methylbutoxy]propyl]phenyl] acetate is sourced from PubChem (CID 57077990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).