CID 131855579

C18H16CaO4 — CID 131855579

IUPAC—
SMILESO=C(O)C=Cc1ccccc1.O=C(O)C=Cc1ccccc1.[Ca]
InChIInChI=1S/2C9H8O2.Ca/c2*10-9(11)7-6-8-4-2-1-3-5-8;/h2*1-7H,(H,10,11);
InChIKeyNBEZHJQBFKAZAH-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.19
Rot. Bonds4

About CID 131855579

CID 131855579 (PubChem CID 131855579) has the molecular formula C18H16CaO4 and a molecular weight of 336.40 g/mol.

Molecular Properties

Compound NameCID 131855579
PubChem CID131855579
Molecular FormulaC18H16CaO4
Molecular Weight336.40 g/mol
Exact Mass336.07
IUPAC Name—
SMILESO=C(O)C=Cc1ccccc1.O=C(O)C=Cc1ccccc1.[Ca]
InChIInChI=1S/2C9H8O2.Ca/c2*10-9(11)7-6-8-4-2-1-3-5-8;/h2*1-7H,(H,10,11);
InChIKeyNBEZHJQBFKAZAH-UHFFFAOYSA-N
XLogP3.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 142207731
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
ethanol;3-phenylprop-2-enoic acid
CID 158830805
diphenylmethanone;(E)-3-phenylprop-2-enoic acid
CID 70019468
(2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid
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2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 131855579?
The IUPAC name of CID 131855579 (CID 131855579) is not available.
What is the SMILES notation for CID 131855579?
The canonical SMILES for CID 131855579 is O=C(O)C=Cc1ccccc1.O=C(O)C=Cc1ccccc1.[Ca].
What is the InChIKey of CID 131855579?
The InChIKey is NBEZHJQBFKAZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8O2.Ca/c2*10-9(11)7-6-8-4-2-1-3-5-8;/h2*1-7H,(H,10,11);.
What are the key properties of CID 131855579?
CID 131855579 has a molecular weight of 336.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131855579 is sourced from PubChem (CID 131855579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).