2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid

C16H20O5 — CID 139771422

IUPAC2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid
SMILESCOC(=O)c1ccc(CC(CCCC(C)=O)C(=O)O)cc1
InChIInChI=1S/C16H20O5/c1-11(17)4-3-5-14(15(18)19)10-12-6-8-13(9-7-12)16(20)21-2/h6-9,14H,3-5,10H2,1-2H3,(H,18,19)
InChIKeyICUDNBKLDMMYIG-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.48
Rot. Bonds8

About 2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid

2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid (PubChem CID 139771422) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid.

Molecular Properties

Compound Name2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid
PubChem CID139771422
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid
SMILESCOC(=O)c1ccc(CC(CCCC(C)=O)C(=O)O)cc1
InChIInChI=1S/C16H20O5/c1-11(17)4-3-5-14(15(18)19)10-12-6-8-13(9-7-12)16(20)21-2/h6-9,14H,3-5,10H2,1-2H3,(H,18,19)
InChIKeyICUDNBKLDMMYIG-UHFFFAOYSA-N
XLogP2.48
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxycarbonylphenyl)sulfanyl-6-oxoheptanoic acid
CID 139771420
2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
CID 150848084
2-[(4-ethoxycarbonylphenyl)methyl]heptanedioic acid
CID 19755648
methyl 4-[4-oxo-2-[[4-(5-oxohexanoyloxy)phenyl]methyl]pentanoyl]oxybenzoate
CID 157388371
methyl 4-(2-methoxypropyl)benzoate
CID 57294671
methyl 4-[4-(6-oxoheptyl)phenyl]benzoate
CID 142052369
methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate
CID 14121889
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-(4-oxopentoxy)benzoate
CID 67943009
5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 54935563
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid?
The IUPAC name of 2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid (CID 139771422) is 2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid.
What is the SMILES notation for 2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid?
The canonical SMILES for 2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid is COC(=O)c1ccc(CC(CCCC(C)=O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid?
The InChIKey is ICUDNBKLDMMYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-11(17)4-3-5-14(15(18)19)10-12-6-8-13(9-7-12)16(20)21-2/h6-9,14H,3-5,10H2,1-2H3,(H,18,19).
What are the key properties of 2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid?
2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid has a molecular weight of 292.33 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid is sourced from PubChem (CID 139771422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).