methyl 5-methylidene-2-oxo-7-phenylmethoxyheptanoate

C16H20O4 — CID 146165810

IUPACmethyl 5-methylidene-2-oxo-7-phenylmethoxyheptanoate
SMILESC=C(CCOCc1ccccc1)CCC(=O)C(=O)OC
InChIInChI=1S/C16H20O4/c1-13(8-9-15(17)16(18)19-2)10-11-20-12-14-6-4-3-5-7-14/h3-7H,1,8-12H2,2H3
InChIKeyNDLCJOXDFHKMJM-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.67
Rot. Bonds9

About methyl 5-methylidene-2-oxo-7-phenylmethoxyheptanoate

methyl 5-methylidene-2-oxo-7-phenylmethoxyheptanoate (PubChem CID 146165810) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl 5-methylidene-2-oxo-7-phenylmethoxyheptanoate.

Molecular Properties

Compound Namemethyl 5-methylidene-2-oxo-7-phenylmethoxyheptanoate
PubChem CID146165810
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl 5-methylidene-2-oxo-7-phenylmethoxyheptanoate
SMILESC=C(CCOCc1ccccc1)CCC(=O)C(=O)OC
InChIInChI=1S/C16H20O4/c1-13(8-9-15(17)16(18)19-2)10-11-20-12-14-6-4-3-5-7-14/h3-7H,1,8-12H2,2H3
InChIKeyNDLCJOXDFHKMJM-UHFFFAOYSA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenylmethoxyhexane-3,4-dione
CID 561127
N-hydroxy-3-phenylmethoxypropanamide
CID 59082883
3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373
3-[2-(2-phenylmethoxyethoxy)ethoxy]propanoic acid
CID 14462372
methyl 8-phenylmethoxyoctanoate
CID 562206
2-fluoro-N'-(3-phenylmethoxypropanoyl)prop-2-enehydrazide
CID 167822930
1-phenyl-4-phenylmethoxybutan-2-one
CID 134894703
(E)-3-methyl-5-phenylmethoxypent-2-enoic acid
CID 101149909
bis(2-oxo-4-phenylmethoxybutyl) 2-methylidenebutanedioate
CID 139902509
methyl 3-[[4-[(3-methoxy-3-oxopropoxy)methyl]phenyl]methoxy]propanoate
CID 142715469
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
N-ethylsulfonyl-3-phenylmethoxypropanamide
CID 156816974

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylidene-2-oxo-7-phenylmethoxyheptanoate?
The IUPAC name of methyl 5-methylidene-2-oxo-7-phenylmethoxyheptanoate (CID 146165810) is methyl 5-methylidene-2-oxo-7-phenylmethoxyheptanoate.
What is the SMILES notation for methyl 5-methylidene-2-oxo-7-phenylmethoxyheptanoate?
The canonical SMILES for methyl 5-methylidene-2-oxo-7-phenylmethoxyheptanoate is C=C(CCOCc1ccccc1)CCC(=O)C(=O)OC.
What is the InChIKey of methyl 5-methylidene-2-oxo-7-phenylmethoxyheptanoate?
The InChIKey is NDLCJOXDFHKMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-13(8-9-15(17)16(18)19-2)10-11-20-12-14-6-4-3-5-7-14/h3-7H,1,8-12H2,2H3.
What are the key properties of methyl 5-methylidene-2-oxo-7-phenylmethoxyheptanoate?
methyl 5-methylidene-2-oxo-7-phenylmethoxyheptanoate has a molecular weight of 276.33 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylidene-2-oxo-7-phenylmethoxyheptanoate is sourced from PubChem (CID 146165810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).