7-hydroxy-7-oxoheptanoate

C7H11O4- — CID 5459958

IUPAC7-hydroxy-7-oxoheptanoate
SMILESO=C([O-])CCCCCC(=O)O
InChIInChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-1
InChIKeyWLJVNTCWHIRURA-UHFFFAOYSA-M
MW159.16 g/mol
LogP-0.23
Rot. Bonds6

About 7-hydroxy-7-oxoheptanoate

7-hydroxy-7-oxoheptanoate (PubChem CID 5459958) has the molecular formula C7H11O4- and a molecular weight of 159.16 g/mol. Its IUPAC name is 7-hydroxy-7-oxoheptanoate.

Molecular Properties

Compound Name7-hydroxy-7-oxoheptanoate
PubChem CID5459958
Molecular FormulaC7H11O4-
Molecular Weight159.16 g/mol
Exact Mass159.07
IUPAC Name7-hydroxy-7-oxoheptanoate
SMILESO=C([O-])CCCCCC(=O)O
InChIInChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-1
InChIKeyWLJVNTCWHIRURA-UHFFFAOYSA-M
XLogP-0.23
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.16
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexanedioate;hexanedioic acid
CID 90469810
diazanium;hexanedioate;hexanedioic acid
CID 159515789
lithium;butanedioic acid;6-hydroxy-6-oxohexanoate
CID 175049997
disodium;butanedioic acid;hexanedioate
CID 163708561
tridecanedioate
CID 6994474
disodium;decanoic acid;bis(octanoate)
CID 158676910
sodium;decanoic acid;dodecanoate
CID 159389890
strontium;bis(octadecanoate);octadecanoic acid
CID 159373393
sodium;docosanoic acid;octadecanoate
CID 174660155
dimagnesium;tetrakis(octadecanoate);hexakis(octadecanoic acid)
CID 173319614
sodium;hexadecanoate;hexadecanoic acid
CID 159365282
magnesium;bis(octadecanoate);octadecanoic acid
CID 158576428

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-7-oxoheptanoate?
The IUPAC name of 7-hydroxy-7-oxoheptanoate (CID 5459958) is 7-hydroxy-7-oxoheptanoate.
What is the SMILES notation for 7-hydroxy-7-oxoheptanoate?
The canonical SMILES for 7-hydroxy-7-oxoheptanoate is O=C([O-])CCCCCC(=O)O.
What is the InChIKey of 7-hydroxy-7-oxoheptanoate?
The InChIKey is WLJVNTCWHIRURA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-1.
What are the key properties of 7-hydroxy-7-oxoheptanoate?
7-hydroxy-7-oxoheptanoate has a molecular weight of 159.16 g/mol, XLogP of -0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-7-oxoheptanoate is sourced from PubChem (CID 5459958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).