sodium 3-methyl-5-propan-2-ylphenolate

C10H13NaO — CID 23680655

IUPACsodium 3-methyl-5-propan-2-ylphenolate
SMILESCc1cc([O-])cc(C(C)C)c1.[Na+]
InChIInChI=1S/C10H14O.Na/c1-7(2)9-4-8(3)5-10(11)6-9;/h4-7,11H,1-3H3;/q;+1/p-1
InChIKeyLNSWEQUSYILNSR-UHFFFAOYSA-M
MW172.20 g/mol
LogP-0.80
Rot. Bonds1

About sodium 3-methyl-5-propan-2-ylphenolate

sodium 3-methyl-5-propan-2-ylphenolate (PubChem CID 23680655) has the molecular formula C10H13NaO and a molecular weight of 172.20 g/mol. Its IUPAC name is sodium 3-methyl-5-propan-2-ylphenolate.

Molecular Properties

Compound Namesodium 3-methyl-5-propan-2-ylphenolate
PubChem CID23680655
Molecular FormulaC10H13NaO
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Namesodium 3-methyl-5-propan-2-ylphenolate
SMILESCc1cc([O-])cc(C(C)C)c1.[Na+]
InChIInChI=1S/C10H14O.Na/c1-7(2)9-4-8(3)5-10(11)6-9;/h4-7,11H,1-3H3;/q;+1/p-1
InChIKeyLNSWEQUSYILNSR-UHFFFAOYSA-M
XLogP-0.80
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

sodium 3,5-dimethylphenolate
CID 23674036
1,3-dimethyl-5-propan-2-ylbenzene;isocyanic acid
CID 174852195
3-propan-2-ylphenolate
CID 101030156
CID 175757661
CID 175757661
magnesium;1,3,5-tri(propan-2-yl)benzene;dibromide
CID 175275405
2,2-dichloro-1-(3-methyl-5-propan-2-ylphenyl)ethanol
CID 164893101
1-methyl-3-phenyl-5-propan-2-ylbenzene
CID 123242650
1-methyl-3-[methyl(sulfinato)amino]-5-propan-2-ylbenzene
CID 174607165
1-methyl-3-(nitrosomethyl)-5-propan-2-ylbenzene
CID 155249837
2-(3,5-dimethylphenyl)-1,3,5-tri(propan-2-yl)benzene
CID 123164700
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
1,3-dimethyl-2,5-di(propan-2-yl)benzene
CID 59820900

Frequently Asked Questions

What is the IUPAC name of sodium 3-methyl-5-propan-2-ylphenolate?
The IUPAC name of sodium 3-methyl-5-propan-2-ylphenolate (CID 23680655) is sodium 3-methyl-5-propan-2-ylphenolate.
What is the SMILES notation for sodium 3-methyl-5-propan-2-ylphenolate?
The canonical SMILES for sodium 3-methyl-5-propan-2-ylphenolate is Cc1cc([O-])cc(C(C)C)c1.[Na+].
What is the InChIKey of sodium 3-methyl-5-propan-2-ylphenolate?
The InChIKey is LNSWEQUSYILNSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14O.Na/c1-7(2)9-4-8(3)5-10(11)6-9;/h4-7,11H,1-3H3;/q;+1/p-1.
What are the key properties of sodium 3-methyl-5-propan-2-ylphenolate?
sodium 3-methyl-5-propan-2-ylphenolate has a molecular weight of 172.20 g/mol, XLogP of -0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methyl-5-propan-2-ylphenolate is sourced from PubChem (CID 23680655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).