7-hydroxyoctanoate

C8H15O3- — CID 20848985

IUPAC7-hydroxyoctanoate
SMILESCC(O)CCCCCC(=O)[O-]
InChIInChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/p-1
InChIKeyOFCMTSZRXXFMBQ-UHFFFAOYSA-M
MW159.20 g/mol
LogP0.07
Rot. Bonds6

About 7-hydroxyoctanoate

7-hydroxyoctanoate (PubChem CID 20848985) has the molecular formula C8H15O3- and a molecular weight of 159.20 g/mol. Its IUPAC name is 7-hydroxyoctanoate.

Molecular Properties

Compound Name7-hydroxyoctanoate
PubChem CID20848985
Molecular FormulaC8H15O3-
Molecular Weight159.20 g/mol
Exact Mass159.10
IUPAC Name7-hydroxyoctanoate
SMILESCC(O)CCCCCC(=O)[O-]
InChIInChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/p-1
InChIKeyOFCMTSZRXXFMBQ-UHFFFAOYSA-M
XLogP0.07
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.20
LogP ≤ 50.07
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

(5R)-5-hydroxyhexanoate
CID 7131042
sodium 13-methyltetradecanoate
CID 44515571
tetrakis(7-methyloctanoate);zirconium(4+)
CID 57346765
calcium bis(16-methylheptadecanoate)
CID 6453880
6-methylheptanoate;rubidium(1+)
CID 88757744
tris(6-methylheptanoate);terbium(3+)
CID 175061376
mercury(1+);6-methylheptanoate
CID 175025687
19-hydroxyicosanoic acid
CID 14535566
20-hydroxyhenicosanoic acid
CID 19591814
2-hydroxypropyl(trimethyl)azanium;8-methylnonanoate
CID 86734985
tridecanedioate
CID 6994474
(9S,10S)-9,10-dihydroxyoctadecanoate
CID 25201168

Frequently Asked Questions

What is the IUPAC name of 7-hydroxyoctanoate?
The IUPAC name of 7-hydroxyoctanoate (CID 20848985) is 7-hydroxyoctanoate.
What is the SMILES notation for 7-hydroxyoctanoate?
The canonical SMILES for 7-hydroxyoctanoate is CC(O)CCCCCC(=O)[O-].
What is the InChIKey of 7-hydroxyoctanoate?
The InChIKey is OFCMTSZRXXFMBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/p-1.
What are the key properties of 7-hydroxyoctanoate?
7-hydroxyoctanoate has a molecular weight of 159.20 g/mol, XLogP of 0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxyoctanoate is sourced from PubChem (CID 20848985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).