sodium;molecular hydrogen;3,4,5-trimethoxybenzoate

C10H13NaO5 — CID 145079800

IUPACsodium;molecular hydrogen;3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)[O-])cc(OC)c1OC.[H][H].[Na+]
InChIInChI=1S/C10H12O5.Na.H2/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3;;/h4-5H,1-3H3,(H,11,12);;1H/q;+1;/p-1
InChIKeyPOPKCAHUWMFWOV-UHFFFAOYSA-M
MW236.20 g/mol
LogP-2.67
Rot. Bonds4

About sodium;molecular hydrogen;3,4,5-trimethoxybenzoate

sodium;molecular hydrogen;3,4,5-trimethoxybenzoate (PubChem CID 145079800) has the molecular formula C10H13NaO5 and a molecular weight of 236.20 g/mol. Its IUPAC name is sodium;molecular hydrogen;3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Namesodium;molecular hydrogen;3,4,5-trimethoxybenzoate
PubChem CID145079800
Molecular FormulaC10H13NaO5
Molecular Weight236.20 g/mol
Exact Mass236.07
IUPAC Namesodium;molecular hydrogen;3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)[O-])cc(OC)c1OC.[H][H].[Na+]
InChIInChI=1S/C10H12O5.Na.H2/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3;;/h4-5H,1-3H3,(H,11,12);;1H/q;+1;/p-1
InChIKeyPOPKCAHUWMFWOV-UHFFFAOYSA-M
XLogP-2.67
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 5-2.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4,5-trimethoxyphenyl)pyridine-4-carboxylate
CID 22938063
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
3,4,5-trimethoxy-N-sulfanylbenzamide
CID 59695341
2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride
CID 175261663
2-oxobutanoyl 3,4,5-trimethoxybenzoate
CID 88749228
2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599
2-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 68886270
lithium 3,5-dimethoxybenzoate
CID 19205782
N'-acetyl-3,4,5-trimethoxybenzohydrazide
CID 913637
thiaziridin-2-yl-(3,4,5-trimethoxyphenyl)methanone
CID 142936854
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330

Frequently Asked Questions

What is the IUPAC name of sodium;molecular hydrogen;3,4,5-trimethoxybenzoate?
The IUPAC name of sodium;molecular hydrogen;3,4,5-trimethoxybenzoate (CID 145079800) is sodium;molecular hydrogen;3,4,5-trimethoxybenzoate.
What is the SMILES notation for sodium;molecular hydrogen;3,4,5-trimethoxybenzoate?
The canonical SMILES for sodium;molecular hydrogen;3,4,5-trimethoxybenzoate is COc1cc(C(=O)[O-])cc(OC)c1OC.[H][H].[Na+].
What is the InChIKey of sodium;molecular hydrogen;3,4,5-trimethoxybenzoate?
The InChIKey is POPKCAHUWMFWOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O5.Na.H2/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3;;/h4-5H,1-3H3,(H,11,12);;1H/q;+1;/p-1.
What are the key properties of sodium;molecular hydrogen;3,4,5-trimethoxybenzoate?
sodium;molecular hydrogen;3,4,5-trimethoxybenzoate has a molecular weight of 236.20 g/mol, XLogP of -2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;molecular hydrogen;3,4,5-trimethoxybenzoate is sourced from PubChem (CID 145079800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).