butyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate

C14H20O4 — CID 78931640

IUPACbutyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate
SMILESCCCCOC(=O)COc1ccccc1[C@H](C)O
InChIInChI=1S/C14H20O4/c1-3-4-9-17-14(16)10-18-13-8-6-5-7-12(13)11(2)15/h5-8,11,15H,3-4,9-10H2,1-2H3/t11-/m0/s1
InChIKeyCFHDNZGDZZMSAP-NSHDSACASA-N
MW252.31 g/mol
LogP2.46
Rot. Bonds7

About butyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate

butyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate (PubChem CID 78931640) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is butyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate
PubChem CID78931640
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namebutyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate
SMILESCCCCOC(=O)COc1ccccc1[C@H](C)O
InChIInChI=1S/C14H20O4/c1-3-4-9-17-14(16)10-18-13-8-6-5-7-12(13)11(2)15/h5-8,11,15H,3-4,9-10H2,1-2H3/t11-/m0/s1
InChIKeyCFHDNZGDZZMSAP-NSHDSACASA-N
XLogP2.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(2-ethoxyphenoxy)acetate
CID 54941442
ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate
CID 78931582
butyl 2-(2-methoxyphenoxy)acetate
CID 54941635
propyl 2-(2-ethoxyphenoxy)acetate
CID 112724725
(1R)-1-(2-nonoxyphenyl)ethanol
CID 78944592
(1S)-1-(2-octoxyphenyl)ethanol
CID 55223229
1-(2-propoxyphenyl)ethanol
CID 43503976
butyl 2-[2-[methoxy(dimethyl)silyl]phenoxy]acetate
CID 14388345
2-[2-(1-hydroxyethyl)phenoxy]-N-propylacetamide
CID 43503995
N-ethyl-2-[2-(1-hydroxyethyl)phenoxy]acetamide
CID 43504037
ethyl 2-[2-(1-hydroxypropyl)phenoxy]acetate
CID 43503550
methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate
CID 55189877

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate?
The IUPAC name of butyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate (CID 78931640) is butyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate.
What is the SMILES notation for butyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate?
The canonical SMILES for butyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate is CCCCOC(=O)COc1ccccc1[C@H](C)O.
What is the InChIKey of butyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate?
The InChIKey is CFHDNZGDZZMSAP-NSHDSACASA-N. The full InChI is InChI=1S/C14H20O4/c1-3-4-9-17-14(16)10-18-13-8-6-5-7-12(13)11(2)15/h5-8,11,15H,3-4,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of butyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate?
butyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate has a molecular weight of 252.31 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetate is sourced from PubChem (CID 78931640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).