methyl (4-oxo-4-phenylbutyl) carbonate

C12H14O4 — CID 173003844

IUPACmethyl (4-oxo-4-phenylbutyl) carbonate
SMILESCOC(=O)OCCCC(=O)c1ccccc1
InChIInChI=1S/C12H14O4/c1-15-12(14)16-9-5-8-11(13)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeySBOOEKKYHJGFSQ-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.43
Rot. Bonds5

About methyl (4-oxo-4-phenylbutyl) carbonate

methyl (4-oxo-4-phenylbutyl) carbonate (PubChem CID 173003844) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl (4-oxo-4-phenylbutyl) carbonate.

Molecular Properties

Compound Namemethyl (4-oxo-4-phenylbutyl) carbonate
PubChem CID173003844
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl (4-oxo-4-phenylbutyl) carbonate
SMILESCOC(=O)OCCCC(=O)c1ccccc1
InChIInChI=1S/C12H14O4/c1-15-12(14)16-9-5-8-11(13)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeySBOOEKKYHJGFSQ-UHFFFAOYSA-N
XLogP2.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-1-phenylbutan-1-one;hydrochloride
CID 172691483
(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate
CID 101243722
dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate
CID 13380846
3-methoxy-1-phenylpropan-1-one
CID 10942788
N-[2-(4-oxo-4-phenylbutoxy)phenyl]acetamide
CID 13128525
1,15-diphenylpentadecane-1,15-dione
CID 159981687
5-oxo-5-phenylpentanamide
CID 3787245
4-(2-aminophenoxy)-1-phenylbutan-1-one;hydrochloride
CID 71412332
4-(3-methoxyphenoxy)-1-phenylbutan-1-one
CID 43218335
1-phenylheptane-1,6-dione
CID 11333176
ethane;1-phenylpentan-1-one
CID 143728184
6-methyl-1-phenylheptan-1-one
CID 64505975

Frequently Asked Questions

What is the IUPAC name of methyl (4-oxo-4-phenylbutyl) carbonate?
The IUPAC name of methyl (4-oxo-4-phenylbutyl) carbonate (CID 173003844) is methyl (4-oxo-4-phenylbutyl) carbonate.
What is the SMILES notation for methyl (4-oxo-4-phenylbutyl) carbonate?
The canonical SMILES for methyl (4-oxo-4-phenylbutyl) carbonate is COC(=O)OCCCC(=O)c1ccccc1.
What is the InChIKey of methyl (4-oxo-4-phenylbutyl) carbonate?
The InChIKey is SBOOEKKYHJGFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-15-12(14)16-9-5-8-11(13)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of methyl (4-oxo-4-phenylbutyl) carbonate?
methyl (4-oxo-4-phenylbutyl) carbonate has a molecular weight of 222.24 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4-oxo-4-phenylbutyl) carbonate is sourced from PubChem (CID 173003844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).