lithium 2-octylphenolate

C14H21LiO — CID 23700762

IUPAClithium 2-octylphenolate
SMILESCCCCCCCCc1ccccc1[O-].[Li+]
InChIInChI=1S/C14H22O.Li/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15;/h8-9,11-12,15H,2-7,10H2,1H3;/q;+1/p-1
InChIKeyAJOYJIHFMMTCEX-UHFFFAOYSA-M
MW212.26 g/mol
LogP0.67
Rot. Bonds7

About lithium 2-octylphenolate

lithium 2-octylphenolate (PubChem CID 23700762) has the molecular formula C14H21LiO and a molecular weight of 212.26 g/mol. Its IUPAC name is lithium 2-octylphenolate.

Molecular Properties

Compound Namelithium 2-octylphenolate
PubChem CID23700762
Molecular FormulaC14H21LiO
Molecular Weight212.26 g/mol
Exact Mass212.18
IUPAC Namelithium 2-octylphenolate
SMILESCCCCCCCCc1ccccc1[O-].[Li+]
InChIInChI=1S/C14H22O.Li/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15;/h8-9,11-12,15H,2-7,10H2,1H3;/q;+1/p-1
InChIKeyAJOYJIHFMMTCEX-UHFFFAOYSA-M
XLogP0.67
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cadmium(2+);bis(2-heptylphenolate)
CID 101292517
cadmium(2+);bis(2-undecylphenolate)
CID 101292618
barium(2+);bis(2-decylphenolate)
CID 101292606
butane;2-nonylphenolate;stannanylium
CID 171039612
disodium;2,2-dimethyloxirane;bis(2-nonylphenolate)
CID 159141315
1-dodecyl-2-hexylbenzene
CID 19371073
1,2-di(undecyl)benzene
CID 3019479
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-nonyl-2-pentylbenzene
CID 54050070
1,2-dihexylbenzene;hydrate
CID 172833093
calcium 3-dodecyl-2-[(2-dodecyl-6-oxidophenyl)methyl]phenolate
CID 101275870

Frequently Asked Questions

What is the IUPAC name of lithium 2-octylphenolate?
The IUPAC name of lithium 2-octylphenolate (CID 23700762) is lithium 2-octylphenolate.
What is the SMILES notation for lithium 2-octylphenolate?
The canonical SMILES for lithium 2-octylphenolate is CCCCCCCCc1ccccc1[O-].[Li+].
What is the InChIKey of lithium 2-octylphenolate?
The InChIKey is AJOYJIHFMMTCEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22O.Li/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15;/h8-9,11-12,15H,2-7,10H2,1H3;/q;+1/p-1.
What are the key properties of lithium 2-octylphenolate?
lithium 2-octylphenolate has a molecular weight of 212.26 g/mol, XLogP of 0.67, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-octylphenolate is sourced from PubChem (CID 23700762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).