CID 87309385

C6H8CaO4 — CID 87309385

IUPAC—
SMILESCCOC(=O)/C=C/C(=O)O.[Ca]
InChIInChI=1S/C6H8O4.Ca/c1-2-10-6(9)4-3-5(7)8;/h3-4H,2H2,1H3,(H,7,8);/b4-3+;
InChIKeySJXIAQOYWJYMTN-BJILWQEISA-N
MW184.20 g/mol
LogP-0.19
Rot. Bonds3

About CID 87309385

CID 87309385 (PubChem CID 87309385) has the molecular formula C6H8CaO4 and a molecular weight of 184.20 g/mol.

Molecular Properties

Compound NameCID 87309385
PubChem CID87309385
Molecular FormulaC6H8CaO4
Molecular Weight184.20 g/mol
Exact Mass184.00
IUPAC Name—
SMILESCCOC(=O)/C=C/C(=O)O.[Ca]
InChIInChI=1S/C6H8O4.Ca/c1-2-10-6(9)4-3-5(7)8;/h3-4H,2H2,1H3,(H,7,8);/b4-3+;
InChIKeySJXIAQOYWJYMTN-BJILWQEISA-N
XLogP-0.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 11298268
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
(Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol
CID 87766277
ethyl (Z)-4-amino-4-oxobut-2-enoate
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CID 10922203

Frequently Asked Questions

What is the IUPAC name of CID 87309385?
The IUPAC name of CID 87309385 (CID 87309385) is not available.
What is the SMILES notation for CID 87309385?
The canonical SMILES for CID 87309385 is CCOC(=O)/C=C/C(=O)O.[Ca].
What is the InChIKey of CID 87309385?
The InChIKey is SJXIAQOYWJYMTN-BJILWQEISA-N. The full InChI is InChI=1S/C6H8O4.Ca/c1-2-10-6(9)4-3-5(7)8;/h3-4H,2H2,1H3,(H,7,8);/b4-3+;.
What are the key properties of CID 87309385?
CID 87309385 has a molecular weight of 184.20 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87309385 is sourced from PubChem (CID 87309385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).