2-phenylmethoxycarbonyloxybutanoic acid

C12H14O5 — CID 126720889

IUPAC2-phenylmethoxycarbonyloxybutanoic acid
SMILESCCC(OC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O5/c1-2-10(11(13)14)17-12(15)16-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)
InChIKeyCMYSLWVTWLIELT-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.20
Rot. Bonds5

About 2-phenylmethoxycarbonyloxybutanoic acid

2-phenylmethoxycarbonyloxybutanoic acid (PubChem CID 126720889) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-phenylmethoxycarbonyloxybutanoic acid.

Molecular Properties

Compound Name2-phenylmethoxycarbonyloxybutanoic acid
PubChem CID126720889
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-phenylmethoxycarbonyloxybutanoic acid
SMILESCCC(OC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O5/c1-2-10(11(13)14)17-12(15)16-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)
InChIKeyCMYSLWVTWLIELT-UHFFFAOYSA-N
XLogP2.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenylmethoxybutanoic acid
CID 11816388
benzyl 1-propan-2-yloxyethyl carbonate
CID 118149586
(2S)-2-(2-phenylacetyl)oxybutanoic acid
CID 124585457
benzyl 1,2,2-trifluoroethyl carbonate
CID 70262642
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
benzyl 1-thiocyanatoethyl carbonate
CID 14026956
2-[(2S)-2-hydroxypropanoyl]oxy-4-oxo-4-phenylmethoxybutanoic acid
CID 143088926
phenylmethoxycarbonyl acetate
CID 88811715
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
benzyl (3S)-3-hydroxypentanoate
CID 131888436

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxycarbonyloxybutanoic acid?
The IUPAC name of 2-phenylmethoxycarbonyloxybutanoic acid (CID 126720889) is 2-phenylmethoxycarbonyloxybutanoic acid.
What is the SMILES notation for 2-phenylmethoxycarbonyloxybutanoic acid?
The canonical SMILES for 2-phenylmethoxycarbonyloxybutanoic acid is CCC(OC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-phenylmethoxycarbonyloxybutanoic acid?
The InChIKey is CMYSLWVTWLIELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-2-10(11(13)14)17-12(15)16-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14).
What are the key properties of 2-phenylmethoxycarbonyloxybutanoic acid?
2-phenylmethoxycarbonyloxybutanoic acid has a molecular weight of 238.24 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxycarbonyloxybutanoic acid is sourced from PubChem (CID 126720889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).