7-oxo-7-phenanthren-9-ylheptanoic acid

C21H20O3 — CID 24726938

IUPAC7-oxo-7-phenanthren-9-ylheptanoic acid
SMILESO=C(O)CCCCCC(=O)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C21H20O3/c22-20(12-2-1-3-13-21(23)24)19-14-15-8-4-5-9-16(15)17-10-6-7-11-18(17)19/h4-11,14H,1-3,12-13H2,(H,23,24)
InChIKeyVBWYJGUMLKCFCY-UHFFFAOYSA-N
MW320.39 g/mol
LogP5.21
Rot. Bonds7

About 7-oxo-7-phenanthren-9-ylheptanoic acid

7-oxo-7-phenanthren-9-ylheptanoic acid (PubChem CID 24726938) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 7-oxo-7-phenanthren-9-ylheptanoic acid.

Molecular Properties

Compound Name7-oxo-7-phenanthren-9-ylheptanoic acid
PubChem CID24726938
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name7-oxo-7-phenanthren-9-ylheptanoic acid
SMILESO=C(O)CCCCCC(=O)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C21H20O3/c22-20(12-2-1-3-13-21(23)24)19-14-15-8-4-5-9-16(15)17-10-6-7-11-18(17)19/h4-11,14H,1-3,12-13H2,(H,23,24)
InChIKeyVBWYJGUMLKCFCY-UHFFFAOYSA-N
XLogP5.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.39
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-(4-bromonaphthalen-1-yl)-6-oxohexanoic acid
CID 79596996
8-(2-benzothiophen-1-yl)-8-oxooctanoic acid
CID 68620219
7-(2-iodophenyl)-7-oxoheptanoic acid
CID 24727011
8-(2-methylphenyl)-8-oxooctanoic acid
CID 24726897
8-(2-fluorophenyl)-8-oxooctanoic acid
CID 24726960
heptanedioic acid;naphthalene-1,2-dicarboxylic acid
CID 70413423
decanedioic acid;phthalic acid
CID 67564124
1-naphthalen-1-yldodecan-1-one
CID 3424169
1-(2-methylquinolin-4-yl)heptan-1-one
CID 54325185
6-(naphthalene-1-carbonylamino)hexanoic acid
CID 14196780
1,8-dinaphthalen-1-yloctane-1,2,8-trione
CID 140639946
1-anthracen-9-ylhexadecan-1-one
CID 134887627

Frequently Asked Questions

What is the IUPAC name of 7-oxo-7-phenanthren-9-ylheptanoic acid?
The IUPAC name of 7-oxo-7-phenanthren-9-ylheptanoic acid (CID 24726938) is 7-oxo-7-phenanthren-9-ylheptanoic acid.
What is the SMILES notation for 7-oxo-7-phenanthren-9-ylheptanoic acid?
The canonical SMILES for 7-oxo-7-phenanthren-9-ylheptanoic acid is O=C(O)CCCCCC(=O)c1cc2ccccc2c2ccccc12.
What is the InChIKey of 7-oxo-7-phenanthren-9-ylheptanoic acid?
The InChIKey is VBWYJGUMLKCFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3/c22-20(12-2-1-3-13-21(23)24)19-14-15-8-4-5-9-16(15)17-10-6-7-11-18(17)19/h4-11,14H,1-3,12-13H2,(H,23,24).
What are the key properties of 7-oxo-7-phenanthren-9-ylheptanoic acid?
7-oxo-7-phenanthren-9-ylheptanoic acid has a molecular weight of 320.39 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-7-phenanthren-9-ylheptanoic acid is sourced from PubChem (CID 24726938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).