ethyl 7,7-dihydroxy-6-oxoheptanoate

C9H16O5 — CID 11844839

IUPACethyl 7,7-dihydroxy-6-oxoheptanoate
SMILESCCOC(=O)CCCCC(=O)C(O)O
InChIInChI=1S/C9H16O5/c1-2-14-8(11)6-4-3-5-7(10)9(12)13/h9,12-13H,2-6H2,1H3
InChIKeyCFWUKOSYYHSEEL-UHFFFAOYSA-N
MW204.22 g/mol
LogP-0.01
Rot. Bonds7

About ethyl 7,7-dihydroxy-6-oxoheptanoate

ethyl 7,7-dihydroxy-6-oxoheptanoate (PubChem CID 11844839) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is ethyl 7,7-dihydroxy-6-oxoheptanoate.

Molecular Properties

Compound Nameethyl 7,7-dihydroxy-6-oxoheptanoate
PubChem CID11844839
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Nameethyl 7,7-dihydroxy-6-oxoheptanoate
SMILESCCOC(=O)CCCCC(=O)C(O)O
InChIInChI=1S/C9H16O5/c1-2-14-8(11)6-4-3-5-7(10)9(12)13/h9,12-13H,2-6H2,1H3
InChIKeyCFWUKOSYYHSEEL-UHFFFAOYSA-N
XLogP-0.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

diethyl hexanedioate
CID 160747628
diethyl icosanedioate
CID 5058538
triethyl 2-oxopentane-1,1,5-tricarboxylate
CID 15721152
sodium;diethyl decanedioate;hydride
CID 173076435
bismuthane;ethyl 6-methylheptanoate
CID 175540267
ethyl 17-methyloctadecanoate
CID 122524767
ethyl 9-hydroxyhexadecanoate
CID 129223650
ethyl hexanoate;icosan-9-ol
CID 170307384
diethyl 2-methyl-3-oxoheptanedioate
CID 121013534
ethyl 8,8-dichlorooctanoate
CID 141168236
ethyl (5R)-5-hydroxynonanoate
CID 118890324
ethyl (6S)-8-chloro-6-hydroxyoctanoate
CID 38989003

Frequently Asked Questions

What is the IUPAC name of ethyl 7,7-dihydroxy-6-oxoheptanoate?
The IUPAC name of ethyl 7,7-dihydroxy-6-oxoheptanoate (CID 11844839) is ethyl 7,7-dihydroxy-6-oxoheptanoate.
What is the SMILES notation for ethyl 7,7-dihydroxy-6-oxoheptanoate?
The canonical SMILES for ethyl 7,7-dihydroxy-6-oxoheptanoate is CCOC(=O)CCCCC(=O)C(O)O.
What is the InChIKey of ethyl 7,7-dihydroxy-6-oxoheptanoate?
The InChIKey is CFWUKOSYYHSEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-2-14-8(11)6-4-3-5-7(10)9(12)13/h9,12-13H,2-6H2,1H3.
What are the key properties of ethyl 7,7-dihydroxy-6-oxoheptanoate?
ethyl 7,7-dihydroxy-6-oxoheptanoate has a molecular weight of 204.22 g/mol, XLogP of -0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,7-dihydroxy-6-oxoheptanoate is sourced from PubChem (CID 11844839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).