CID 87726616

C5H8KO4 — CID 87726616

IUPAC—
SMILESCOC(=O)CC(=O)OC.[K]
InChIInChI=1S/C5H8O4.K/c1-8-4(6)3-5(7)9-2;/h3H2,1-2H3;
InChIKeyNKZMHVPOMCTNGX-UHFFFAOYSA-N
MW171.21 g/mol
LogP-0.66
Rot. Bonds2

About CID 87726616

CID 87726616 (PubChem CID 87726616) has the molecular formula C5H8KO4 and a molecular weight of 171.21 g/mol.

Molecular Properties

Compound NameCID 87726616
PubChem CID87726616
Molecular FormulaC5H8KO4
Molecular Weight171.21 g/mol
Exact Mass171.01
IUPAC Name—
SMILESCOC(=O)CC(=O)OC.[K]
InChIInChI=1S/C5H8O4.K/c1-8-4(6)3-5(7)9-2;/h3H2,1-2H3;
InChIKeyNKZMHVPOMCTNGX-UHFFFAOYSA-N
XLogP-0.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.21
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl propanedioate;methanesulfonic acid
CID 172769091
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
ethane;3-O-methanidyl 1-O-methyl propanedioate;yttrium(3+)
CID 18724307
ethane;3-O-methanidyl 1-O-methyl propanedioate;yttrium
CID 59885136
1-chloro-2-methylpropane;dimethyl propanedioate
CID 174722202
methyl 4-methyl-3-methylidenepent-4-enoate
CID 89146578
CID 172760784
CID 172760784
ethane;3-methoxy-3-oxopropanoic acid
CID 91567189
3-O-(2-aminoethyl) 1-O-methyl propanedioate
CID 57313021
barium(2+);hydride;methyl 3-oxobutanoate
CID 173421403
acetic acid;3-methoxy-3-oxopropanoic acid
CID 162325440
methanol;bis(methyl 3-oxobutanoate);titanium
CID 87237560

Frequently Asked Questions

What is the IUPAC name of CID 87726616?
The IUPAC name of CID 87726616 (CID 87726616) is not available.
What is the SMILES notation for CID 87726616?
The canonical SMILES for CID 87726616 is COC(=O)CC(=O)OC.[K].
What is the InChIKey of CID 87726616?
The InChIKey is NKZMHVPOMCTNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4.K/c1-8-4(6)3-5(7)9-2;/h3H2,1-2H3;.
What are the key properties of CID 87726616?
CID 87726616 has a molecular weight of 171.21 g/mol, XLogP of -0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87726616 is sourced from PubChem (CID 87726616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).