sodium;(1,2-diethoxy-3,3-dimethyloctan-2-yl)oxybenzene;hydride

C20H35NaO3 — CID 173396889

IUPACsodium;(1,2-diethoxy-3,3-dimethyloctan-2-yl)oxybenzene;hydride
SMILESCCCCCC(C)(C)C(COCC)(OCC)Oc1ccccc1.[H-].[Na+]
InChIInChI=1S/C20H34O3.Na.H/c1-6-9-13-16-19(4,5)20(22-8-3,17-21-7-2)23-18-14-11-10-12-15-18;;/h10-12,14-15H,6-9,13,16-17H2,1-5H3;;/q;+1;-1
InChIKeyQWKQWJOMFYJNFW-UHFFFAOYSA-N
MW346.49 g/mol
LogP2.56
Rot. Bonds12

About sodium;(1,2-diethoxy-3,3-dimethyloctan-2-yl)oxybenzene;hydride

sodium;(1,2-diethoxy-3,3-dimethyloctan-2-yl)oxybenzene;hydride (PubChem CID 173396889) has the molecular formula C20H35NaO3 and a molecular weight of 346.49 g/mol. Its IUPAC name is sodium;(1,2-diethoxy-3,3-dimethyloctan-2-yl)oxybenzene;hydride.

Molecular Properties

Compound Namesodium;(1,2-diethoxy-3,3-dimethyloctan-2-yl)oxybenzene;hydride
PubChem CID173396889
Molecular FormulaC20H35NaO3
Molecular Weight346.49 g/mol
Exact Mass346.25
IUPAC Namesodium;(1,2-diethoxy-3,3-dimethyloctan-2-yl)oxybenzene;hydride
SMILESCCCCCC(C)(C)C(COCC)(OCC)Oc1ccccc1.[H-].[Na+]
InChIInChI=1S/C20H34O3.Na.H/c1-6-9-13-16-19(4,5)20(22-8-3,17-21-7-2)23-18-14-11-10-12-15-18;;/h10-12,14-15H,6-9,13,16-17H2,1-5H3;;/q;+1;-1
InChIKeyQWKQWJOMFYJNFW-UHFFFAOYSA-N
XLogP2.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-diethoxy-2-methyl-2-phenoxyhexan-1-ol
CID 163973331
1,1-diphenoxydecoxybenzene
CID 150135541
[1,1,1-triethoxy-2-(ethoxymethyl)decan-2-yl]benzene
CID 150875588
2-(2-ethoxyethoxy)-2-phenoxyundecanoic acid
CID 122610864
3-methyloct-1-yn-3-yloxybenzene
CID 10398427
2-phenoxyheptan-2-yl carbamate
CID 70560200
2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-phenoxyhexanoic acid
CID 122611414
2-pentyl-2-phenoxyheptanoic acid
CID 150989456
(2-methyl-3-propan-2-yldodecan-3-yl)oxybenzene
CID 150202731
1-[2-(2-hydroxyethoxy)ethoxy]-2-phenoxyundecan-2-ol
CID 153313983
(1-ethoxy-1-phenyldecyl)benzene
CID 150440609
2-ethoxy-2-(1-phenoxyethyl)octadecanoic acid
CID 174802607

Frequently Asked Questions

What is the IUPAC name of sodium;(1,2-diethoxy-3,3-dimethyloctan-2-yl)oxybenzene;hydride?
The IUPAC name of sodium;(1,2-diethoxy-3,3-dimethyloctan-2-yl)oxybenzene;hydride (CID 173396889) is sodium;(1,2-diethoxy-3,3-dimethyloctan-2-yl)oxybenzene;hydride.
What is the SMILES notation for sodium;(1,2-diethoxy-3,3-dimethyloctan-2-yl)oxybenzene;hydride?
The canonical SMILES for sodium;(1,2-diethoxy-3,3-dimethyloctan-2-yl)oxybenzene;hydride is CCCCCC(C)(C)C(COCC)(OCC)Oc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;(1,2-diethoxy-3,3-dimethyloctan-2-yl)oxybenzene;hydride?
The InChIKey is QWKQWJOMFYJNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3.Na.H/c1-6-9-13-16-19(4,5)20(22-8-3,17-21-7-2)23-18-14-11-10-12-15-18;;/h10-12,14-15H,6-9,13,16-17H2,1-5H3;;/q;+1;-1.
What are the key properties of sodium;(1,2-diethoxy-3,3-dimethyloctan-2-yl)oxybenzene;hydride?
sodium;(1,2-diethoxy-3,3-dimethyloctan-2-yl)oxybenzene;hydride has a molecular weight of 346.49 g/mol, XLogP of 2.56, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(1,2-diethoxy-3,3-dimethyloctan-2-yl)oxybenzene;hydride is sourced from PubChem (CID 173396889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).