[5,5-diethoxy-3-(3-methylbutoxy)pentyl]benzene

C20H34O3 — CID 71383867

IUPAC[5,5-diethoxy-3-(3-methylbutoxy)pentyl]benzene
SMILESCCOC(CC(CCc1ccccc1)OCCC(C)C)OCC
InChIInChI=1S/C20H34O3/c1-5-21-20(22-6-2)16-19(23-15-14-17(3)4)13-12-18-10-8-7-9-11-18/h7-11,17,19-20H,5-6,12-16H2,1-4H3
InChIKeyKWYZHVBRJGFSBU-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.84
Rot. Bonds13

About [5,5-diethoxy-3-(3-methylbutoxy)pentyl]benzene

[5,5-diethoxy-3-(3-methylbutoxy)pentyl]benzene (PubChem CID 71383867) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is [5,5-diethoxy-3-(3-methylbutoxy)pentyl]benzene.

Molecular Properties

Compound Name[5,5-diethoxy-3-(3-methylbutoxy)pentyl]benzene
PubChem CID71383867
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name[5,5-diethoxy-3-(3-methylbutoxy)pentyl]benzene
SMILESCCOC(CC(CCc1ccccc1)OCCC(C)C)OCC
InChIInChI=1S/C20H34O3/c1-5-21-20(22-6-2)16-19(23-15-14-17(3)4)13-12-18-10-8-7-9-11-18/h7-11,17,19-20H,5-6,12-16H2,1-4H3
InChIKeyKWYZHVBRJGFSBU-UHFFFAOYSA-N
XLogP4.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-diethoxypentylbenzene
CID 156769250
1,1-diethoxyethane;2-phenylethylbenzene
CID 66689331
ethene;3-methylbutylbenzene
CID 145421013
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide
CID 118589325
ethylbenzene;3-methyl-1-(3-methylbutoxy)butane
CID 67286495
[(3R)-3-[(E)-pent-3-enoxy]hex-5-enyl]benzene
CID 101441106
(5,5-diethoxy-4-propan-2-yloxypent-3-enyl)benzene
CID 71383868
[(3R)-3-pent-4-enoxyhex-5-enyl]benzene
CID 134882651
3,4-dimethylhexylbenzene
CID 72602417
(2-ethoxy-2-phenoxyethyl)benzene
CID 54511534
(1-ethoxy-3-phenylpropyl) prop-2-enoate
CID 118662658
(2S)-4-phenylbutan-2-amine
CID 6994564

Frequently Asked Questions

What is the IUPAC name of [5,5-diethoxy-3-(3-methylbutoxy)pentyl]benzene?
The IUPAC name of [5,5-diethoxy-3-(3-methylbutoxy)pentyl]benzene (CID 71383867) is [5,5-diethoxy-3-(3-methylbutoxy)pentyl]benzene.
What is the SMILES notation for [5,5-diethoxy-3-(3-methylbutoxy)pentyl]benzene?
The canonical SMILES for [5,5-diethoxy-3-(3-methylbutoxy)pentyl]benzene is CCOC(CC(CCc1ccccc1)OCCC(C)C)OCC.
What is the InChIKey of [5,5-diethoxy-3-(3-methylbutoxy)pentyl]benzene?
The InChIKey is KWYZHVBRJGFSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-5-21-20(22-6-2)16-19(23-15-14-17(3)4)13-12-18-10-8-7-9-11-18/h7-11,17,19-20H,5-6,12-16H2,1-4H3.
What are the key properties of [5,5-diethoxy-3-(3-methylbutoxy)pentyl]benzene?
[5,5-diethoxy-3-(3-methylbutoxy)pentyl]benzene has a molecular weight of 322.49 g/mol, XLogP of 4.84, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-diethoxy-3-(3-methylbutoxy)pentyl]benzene is sourced from PubChem (CID 71383867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).