potassium 2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxydodecanoate

C20H33KO3 — CID 175401551

IUPACpotassium 2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxydodecanoate
SMILESCCCCCCCCCCC(OC1(C)C=CC=CC1C)C(=O)[O-].[K+]
InChIInChI=1S/C20H34O3.K/c1-4-5-6-7-8-9-10-11-15-18(19(21)22)23-20(3)16-13-12-14-17(20)2;/h12-14,16-18H,4-11,15H2,1-3H3,(H,21,22);/q;+1/p-1
InChIKeyZWBXBWBXGMSUQU-UHFFFAOYSA-M
MW360.58 g/mol
LogP1.18
Rot. Bonds12

About potassium 2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxydodecanoate

potassium 2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxydodecanoate (PubChem CID 175401551) has the molecular formula C20H33KO3 and a molecular weight of 360.58 g/mol. Its IUPAC name is potassium 2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxydodecanoate.

Molecular Properties

Compound Namepotassium 2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxydodecanoate
PubChem CID175401551
Molecular FormulaC20H33KO3
Molecular Weight360.58 g/mol
Exact Mass360.21
IUPAC Namepotassium 2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxydodecanoate
SMILESCCCCCCCCCCC(OC1(C)C=CC=CC1C)C(=O)[O-].[K+]
InChIInChI=1S/C20H34O3.K/c1-4-5-6-7-8-9-10-11-15-18(19(21)22)23-20(3)16-13-12-14-17(20)2;/h12-14,16-18H,4-11,15H2,1-3H3,(H,21,22);/q;+1/p-1
InChIKeyZWBXBWBXGMSUQU-UHFFFAOYSA-M
XLogP1.18
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.58
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxydodecanoate?
The IUPAC name of potassium 2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxydodecanoate (CID 175401551) is potassium 2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxydodecanoate.
What is the SMILES notation for potassium 2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxydodecanoate?
The canonical SMILES for potassium 2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxydodecanoate is CCCCCCCCCCC(OC1(C)C=CC=CC1C)C(=O)[O-].[K+].
What is the InChIKey of potassium 2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxydodecanoate?
The InChIKey is ZWBXBWBXGMSUQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H34O3.K/c1-4-5-6-7-8-9-10-11-15-18(19(21)22)23-20(3)16-13-12-14-17(20)2;/h12-14,16-18H,4-11,15H2,1-3H3,(H,21,22);/q;+1/p-1.
What are the key properties of potassium 2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxydodecanoate?
potassium 2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxydodecanoate has a molecular weight of 360.58 g/mol, XLogP of 1.18, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxydodecanoate is sourced from PubChem (CID 175401551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).