[4-[4-[(2S)-2-methylbutoxy]butyl]phenyl] acetate

C17H26O3 — CID 57200301

IUPAC[4-[4-[(2S)-2-methylbutoxy]butyl]phenyl] acetate
SMILESCC[C@H](C)COCCCCc1ccc(OC(C)=O)cc1
InChIInChI=1S/C17H26O3/c1-4-14(2)13-19-12-6-5-7-16-8-10-17(11-9-16)20-15(3)18/h8-11,14H,4-7,12-13H2,1-3H3/t14-/m0/s1
InChIKeySWNMHGAEYBFSKZ-AWEZNQCLSA-N
MW278.39 g/mol
LogP4.00
Rot. Bonds9

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

[4-[4-[(2S)-2-methylbutoxy]butyl]phenyl] acetate (PubChem CID 57200301) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [4-[4-[(2S)-2-methylbutoxy]butyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-[(2S)-2-methylbutoxy]butyl]phenyl] acetate
PubChem CID57200301
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[4-[4-[(2S)-2-methylbutoxy]butyl]phenyl] acetate
SMILESCC[C@H](C)COCCCCc1ccc(OC(C)=O)cc1
InChIInChI=1S/C17H26O3/c1-4-14(2)13-19-12-6-5-7-16-8-10-17(11-9-16)20-15(3)18/h8-11,14H,4-7,12-13H2,1-3H3/t14-/m0/s1
InChIKeySWNMHGAEYBFSKZ-AWEZNQCLSA-N
XLogP4.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.00
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-[3-[(2S)-2-methylbutoxy]propyl]phenyl] acetate
CID 57077990
(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-[(3R)-3-hydroxy-7-(4-methoxyphenyl)heptyl]phenyl] acetate
CID 46918951
[4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
CID 67859301
[4-[(2R,3S)-2,3-dideuterio-3-hydroxybutyl]phenyl] acetate
CID 10584569
[4-[(2R)-1,1-difluoro-3-(2-methylbutoxy)propan-2-yl]phenyl] 4-undecylbenzoate
CID 139650000
ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 163399694

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2S)-2-methylbutoxy]butyl]phenyl] acetate?
The IUPAC name of [4-[4-[(2S)-2-methylbutoxy]butyl]phenyl] acetate (CID 57200301) is [4-[4-[(2S)-2-methylbutoxy]butyl]phenyl] acetate.
What is the SMILES notation for [4-[4-[(2S)-2-methylbutoxy]butyl]phenyl] acetate?
The canonical SMILES for [4-[4-[(2S)-2-methylbutoxy]butyl]phenyl] acetate is CC[C@H](C)COCCCCc1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[4-[(2S)-2-methylbutoxy]butyl]phenyl] acetate?
The InChIKey is SWNMHGAEYBFSKZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-14(2)13-19-12-6-5-7-16-8-10-17(11-9-16)20-15(3)18/h8-11,14H,4-7,12-13H2,1-3H3/t14-/m0/s1.
What are the key properties of [4-[4-[(2S)-2-methylbutoxy]butyl]phenyl] acetate?
[4-[4-[(2S)-2-methylbutoxy]butyl]phenyl] acetate has a molecular weight of 278.39 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2S)-2-methylbutoxy]butyl]phenyl] acetate is sourced from PubChem (CID 57200301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).