butyl 2,2-dimethyl-5-phenoxypentanoate

C17H26O3 — CID 163881826

IUPACbutyl 2,2-dimethyl-5-phenoxypentanoate
SMILESCCCCOC(=O)C(C)(C)CCCOc1ccccc1
InChIInChI=1S/C17H26O3/c1-4-5-13-20-16(18)17(2,3)12-9-14-19-15-10-7-6-8-11-15/h6-8,10-11H,4-5,9,12-14H2,1-3H3
InChIKeyPTXHIFUYDZOKBV-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.22
Rot. Bonds9

About butyl 2,2-dimethyl-5-phenoxypentanoate

butyl 2,2-dimethyl-5-phenoxypentanoate (PubChem CID 163881826) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is butyl 2,2-dimethyl-5-phenoxypentanoate.

Molecular Properties

Compound Namebutyl 2,2-dimethyl-5-phenoxypentanoate
PubChem CID163881826
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namebutyl 2,2-dimethyl-5-phenoxypentanoate
SMILESCCCCOC(=O)C(C)(C)CCCOc1ccccc1
InChIInChI=1S/C17H26O3/c1-4-5-13-20-16(18)17(2,3)12-9-14-19-15-10-7-6-8-11-15/h6-8,10-11H,4-5,9,12-14H2,1-3H3
InChIKeyPTXHIFUYDZOKBV-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
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

acetic acid;butoxybenzene
CID 162338086
methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate
CID 141200421
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871
butyl 2-(2-phenoxyethoxy)acetate
CID 54941982
ethyl 2,2-difluoro-5-phenoxypentanoate
CID 163363293
(4-phenylmethoxyphenyl) 2,2-dimethylheptanoate
CID 118334741
1,4-dibutoxybenzene;phenol
CID 174756360
butyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate
CID 176571481
2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654615
1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate
CID 175120318
5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid
CID 22891666

Frequently Asked Questions

What is the IUPAC name of butyl 2,2-dimethyl-5-phenoxypentanoate?
The IUPAC name of butyl 2,2-dimethyl-5-phenoxypentanoate (CID 163881826) is butyl 2,2-dimethyl-5-phenoxypentanoate.
What is the SMILES notation for butyl 2,2-dimethyl-5-phenoxypentanoate?
The canonical SMILES for butyl 2,2-dimethyl-5-phenoxypentanoate is CCCCOC(=O)C(C)(C)CCCOc1ccccc1.
What is the InChIKey of butyl 2,2-dimethyl-5-phenoxypentanoate?
The InChIKey is PTXHIFUYDZOKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-5-13-20-16(18)17(2,3)12-9-14-19-15-10-7-6-8-11-15/h6-8,10-11H,4-5,9,12-14H2,1-3H3.
What are the key properties of butyl 2,2-dimethyl-5-phenoxypentanoate?
butyl 2,2-dimethyl-5-phenoxypentanoate has a molecular weight of 278.39 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-dimethyl-5-phenoxypentanoate is sourced from PubChem (CID 163881826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).