CID 131885797

C13H14NaO6 — CID 131885797

IUPAC—
SMILESCOc1cc(C(=O)/C=C/C(=O)O)cc(OC)c1OC.[Na]
InChIInChI=1S/C13H14O6.Na/c1-17-10-6-8(9(14)4-5-12(15)16)7-11(18-2)13(10)19-3;/h4-7H,1-3H3,(H,15,16);/b5-4+;
InChIKeyKBHBSDOUQAOWQT-FXRZFVDSSA-N
MW289.24 g/mol
LogP1.16
Rot. Bonds6

About CID 131885797

CID 131885797 (PubChem CID 131885797) has the molecular formula C13H14NaO6 and a molecular weight of 289.24 g/mol.

Molecular Properties

Compound NameCID 131885797
PubChem CID131885797
Molecular FormulaC13H14NaO6
Molecular Weight289.24 g/mol
Exact Mass289.07
IUPAC Name—
SMILESCOc1cc(C(=O)/C=C/C(=O)O)cc(OC)c1OC.[Na]
InChIInChI=1S/C13H14O6.Na/c1-17-10-6-8(9(14)4-5-12(15)16)7-11(18-2)13(10)19-3;/h4-7H,1-3H3,(H,15,16);/b5-4+;
InChIKeyKBHBSDOUQAOWQT-FXRZFVDSSA-N
XLogP1.16
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(E)-3-acridin-9-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 163359166
(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoic acid
CID 15257506
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
3-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 53402077
3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde
CID 46226880
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CID 5379263
(2E,4E)-5-cyclopentyl-1-(3,4,5-trimethoxyphenyl)penta-2,4-dien-1-one
CID 140607843
(E)-3-[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155806632
3-(6-methoxynaphthalen-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4815904
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Frequently Asked Questions

What is the IUPAC name of CID 131885797?
The IUPAC name of CID 131885797 (CID 131885797) is not available.
What is the SMILES notation for CID 131885797?
The canonical SMILES for CID 131885797 is COc1cc(C(=O)/C=C/C(=O)O)cc(OC)c1OC.[Na].
What is the InChIKey of CID 131885797?
The InChIKey is KBHBSDOUQAOWQT-FXRZFVDSSA-N. The full InChI is InChI=1S/C13H14O6.Na/c1-17-10-6-8(9(14)4-5-12(15)16)7-11(18-2)13(10)19-3;/h4-7H,1-3H3,(H,15,16);/b5-4+;.
What are the key properties of CID 131885797?
CID 131885797 has a molecular weight of 289.24 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131885797 is sourced from PubChem (CID 131885797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).