CID 140513856

C10H14InO4 — CID 140513856

IUPAC—
SMILESCC(=O)/C=C(/C)O[In]O/C(C)=C\C(C)=O
InChIInChI=1S/2C5H8O2.In/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2/b2*4-3-;
InChIKeyPNQBJFCPCHLXLR-FDGPNNRMSA-L
MW313.04 g/mol
LogP1.54
Rot. Bonds6

About CID 140513856

CID 140513856 (PubChem CID 140513856) has the molecular formula C10H14InO4 and a molecular weight of 313.04 g/mol.

Molecular Properties

Compound NameCID 140513856
PubChem CID140513856
Molecular FormulaC10H14InO4
Molecular Weight313.04 g/mol
Exact Mass312.99
IUPAC Name—
SMILESCC(=O)/C=C(/C)O[In]O/C(C)=C\C(C)=O
InChIInChI=1S/2C5H8O2.In/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2/b2*4-3-;
InChIKeyPNQBJFCPCHLXLR-FDGPNNRMSA-L
XLogP1.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.04
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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(E)-4-[dichloro-[(E)-4-oxopent-2-en-2-yl]oxygermyl]oxypent-3-en-2-one
CID 16685730
methyl [(E)-4-oxopent-2-en-2-yl] carbonate
CID 10351945
tris((Z)-4-hydroxypent-3-en-2-one);ruthenium
CID 5364023
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CID 57243563
(Z)-4-[fluoro(methyl)amino]oxypent-3-en-2-one
CID 143934167
4-prop-2-enoxypent-3-en-2-one
CID 71367685
indium(3+);tris(4-oxopent-2-en-2-olate)
CID 26667
(E)-5-methoxy-4,6-dimethylhept-3-en-2-one
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ethyl [(Z)-4-oxopent-2-en-2-yl] carbonate
CID 88770725

Frequently Asked Questions

What is the IUPAC name of CID 140513856?
The IUPAC name of CID 140513856 (CID 140513856) is not available.
What is the SMILES notation for CID 140513856?
The canonical SMILES for CID 140513856 is CC(=O)/C=C(/C)O[In]O/C(C)=C\C(C)=O.
What is the InChIKey of CID 140513856?
The InChIKey is PNQBJFCPCHLXLR-FDGPNNRMSA-L. The full InChI is InChI=1S/2C5H8O2.In/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2/b2*4-3-;.
What are the key properties of CID 140513856?
CID 140513856 has a molecular weight of 313.04 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140513856 is sourced from PubChem (CID 140513856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).