lithium 1,4,4-trimethoxycyclohexa-2,5-dien-1-ol

C9H13LiO4 — CID 134858632

IUPAClithium 1,4,4-trimethoxycyclohexa-2,5-dien-1-ol
SMILESCOC1(O)[C-]=CC(OC)(OC)C=C1.[Li+]
InChIInChI=1S/C9H13O4.Li/c1-11-8(10)4-6-9(12-2,13-3)7-5-8;/h4,6-7,10H,1-3H3;/q-1;+1
InChIKeyYJCDBIAYQSNZGK-UHFFFAOYSA-N
MW192.14 g/mol
LogP-2.76
Rot. Bonds3

About lithium 1,4,4-trimethoxycyclohexa-2,5-dien-1-ol

lithium 1,4,4-trimethoxycyclohexa-2,5-dien-1-ol (PubChem CID 134858632) has the molecular formula C9H13LiO4 and a molecular weight of 192.14 g/mol. Its IUPAC name is lithium 1,4,4-trimethoxycyclohexa-2,5-dien-1-ol.

Molecular Properties

Compound Namelithium 1,4,4-trimethoxycyclohexa-2,5-dien-1-ol
PubChem CID134858632
Molecular FormulaC9H13LiO4
Molecular Weight192.14 g/mol
Exact Mass192.10
IUPAC Namelithium 1,4,4-trimethoxycyclohexa-2,5-dien-1-ol
SMILESCOC1(O)[C-]=CC(OC)(OC)C=C1.[Li+]
InChIInChI=1S/C9H13O4.Li/c1-11-8(10)4-6-9(12-2,13-3)7-5-8;/h4,6-7,10H,1-3H3;/q-1;+1
InChIKeyYJCDBIAYQSNZGK-UHFFFAOYSA-N
XLogP-2.76
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 5-2.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 1,4,4-trimethoxycyclohexa-2,5-dien-1-ol?
The IUPAC name of lithium 1,4,4-trimethoxycyclohexa-2,5-dien-1-ol (CID 134858632) is lithium 1,4,4-trimethoxycyclohexa-2,5-dien-1-ol.
What is the SMILES notation for lithium 1,4,4-trimethoxycyclohexa-2,5-dien-1-ol?
The canonical SMILES for lithium 1,4,4-trimethoxycyclohexa-2,5-dien-1-ol is COC1(O)[C-]=CC(OC)(OC)C=C1.[Li+].
What is the InChIKey of lithium 1,4,4-trimethoxycyclohexa-2,5-dien-1-ol?
The InChIKey is YJCDBIAYQSNZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O4.Li/c1-11-8(10)4-6-9(12-2,13-3)7-5-8;/h4,6-7,10H,1-3H3;/q-1;+1.
What are the key properties of lithium 1,4,4-trimethoxycyclohexa-2,5-dien-1-ol?
lithium 1,4,4-trimethoxycyclohexa-2,5-dien-1-ol has a molecular weight of 192.14 g/mol, XLogP of -2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1,4,4-trimethoxycyclohexa-2,5-dien-1-ol is sourced from PubChem (CID 134858632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).