sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

C10H9NaO4 — CID 66849635

IUPACsodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)[O-])cc1O.[Na+]
InChIInChI=1S/C10H10O4.Na/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13;/h2-6,11H,1H3,(H,12,13);/q;+1/p-1/b5-3+;
InChIKeyDSGXMEGLIMXDNB-WGCWOXMQSA-M
MW216.17 g/mol
LogP-2.83
Rot. Bonds3

About sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 66849635) has the molecular formula C10H9NaO4 and a molecular weight of 216.17 g/mol. Its IUPAC name is sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namesodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
PubChem CID66849635
Molecular FormulaC10H9NaO4
Molecular Weight216.17 g/mol
Exact Mass216.04
IUPAC Namesodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)[O-])cc1O.[Na+]
InChIInChI=1S/C10H10O4.Na/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13;/h2-6,11H,1H3,(H,12,13);/q;+1/p-1/b5-3+;
InChIKeyDSGXMEGLIMXDNB-WGCWOXMQSA-M
XLogP-2.83
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 5-2.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 155559259
3-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 53402077
28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163069021
1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553890
(1E,4Z,6E)-5-hydroxy-7-(3-hydroxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 171768244
(Z)-1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 92908968
1-(4-fluoro-3-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553866
3-(3-hydroxy-4-methoxyphenyl)-1-(6-hydroxy-2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 76512273
magnesium;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoate
CID 102269379
magnesium;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;3-(3-methoxy-4-oxidophenyl)prop-2-enoate
CID 154734960
3-hydroxy-4-methoxybenzaldehyde
CID 87256894

Frequently Asked Questions

What is the IUPAC name of sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (CID 66849635) is sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)[O-])cc1O.[Na+].
What is the InChIKey of sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is DSGXMEGLIMXDNB-WGCWOXMQSA-M. The full InChI is InChI=1S/C10H10O4.Na/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13;/h2-6,11H,1H3,(H,12,13);/q;+1/p-1/b5-3+;.
What are the key properties of sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 216.17 g/mol, XLogP of -2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 66849635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).