(E)-4,7-dihydroxy-6-oxido-7-oxohept-5-enoate

C7H8O6-2 — CID 54675862

IUPAC(E)-4,7-dihydroxy-6-oxido-7-oxohept-5-enoate
SMILESO=C([O-])CCC(O)/C=C(/[O-])C(=O)O
InChIInChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)/p-2/b5-3+
InChIKeyAPNIDHDQYISZAE-HWKANZROSA-L
MW188.13 g/mol
LogP-2.79
Rot. Bonds5

About (E)-4,7-dihydroxy-6-oxido-7-oxohept-5-enoate

(E)-4,7-dihydroxy-6-oxido-7-oxohept-5-enoate (PubChem CID 54675862) has the molecular formula C7H8O6-2 and a molecular weight of 188.13 g/mol. Its IUPAC name is (E)-4,7-dihydroxy-6-oxido-7-oxohept-5-enoate.

Molecular Properties

Compound Name(E)-4,7-dihydroxy-6-oxido-7-oxohept-5-enoate
PubChem CID54675862
Molecular FormulaC7H8O6-2
Molecular Weight188.13 g/mol
Exact Mass188.03
IUPAC Name(E)-4,7-dihydroxy-6-oxido-7-oxohept-5-enoate
SMILESO=C([O-])CCC(O)/C=C(/[O-])C(=O)O
InChIInChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)/p-2/b5-3+
InChIKeyAPNIDHDQYISZAE-HWKANZROSA-L
XLogP-2.79
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.13
LogP ≤ 5-2.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 20505803
(2R)-2-hydroxypentanedioate
CID 5460200
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CID 56845267
2-bromopentanedioate
CID 18539512
(3S)-3-hydroxyhexanedioate
CID 20848934
(4S)-4-amino-5-oxopentanoate
CID 16722117
copper(1+);4-methylpentanoate
CID 159345928
(5E,7Z)-9-hydroxy-8-oxido-4,9-dioxonona-5,7-dienoate
CID 54689772
(4R)-4-azaniumylhex-5-enoate
CID 15871347
calcium;bis((4S)-4-amino-5-hydroxy-5-oxopentanoate);tetrahydrate
CID 71310219
tetrasodium;4-[(3-carboxylato-1-oxidopropyl)amino]-4-oxidobutanoate
CID 14009399
4-bromopentanoate
CID 19430630

Frequently Asked Questions

What is the IUPAC name of (E)-4,7-dihydroxy-6-oxido-7-oxohept-5-enoate?
The IUPAC name of (E)-4,7-dihydroxy-6-oxido-7-oxohept-5-enoate (CID 54675862) is (E)-4,7-dihydroxy-6-oxido-7-oxohept-5-enoate.
What is the SMILES notation for (E)-4,7-dihydroxy-6-oxido-7-oxohept-5-enoate?
The canonical SMILES for (E)-4,7-dihydroxy-6-oxido-7-oxohept-5-enoate is O=C([O-])CCC(O)/C=C(/[O-])C(=O)O.
What is the InChIKey of (E)-4,7-dihydroxy-6-oxido-7-oxohept-5-enoate?
The InChIKey is APNIDHDQYISZAE-HWKANZROSA-L. The full InChI is InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)/p-2/b5-3+.
What are the key properties of (E)-4,7-dihydroxy-6-oxido-7-oxohept-5-enoate?
(E)-4,7-dihydroxy-6-oxido-7-oxohept-5-enoate has a molecular weight of 188.13 g/mol, XLogP of -2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,7-dihydroxy-6-oxido-7-oxohept-5-enoate is sourced from PubChem (CID 54675862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).