3-(trimethoxymethyl)decylbenzene

C20H34O3 — CID 151123781

IUPAC3-(trimethoxymethyl)decylbenzene
SMILESCCCCCCCC(CCc1ccccc1)C(OC)(OC)OC
InChIInChI=1S/C20H34O3/c1-5-6-7-8-12-15-19(20(21-2,22-3)23-4)17-16-18-13-10-9-11-14-18/h9-11,13-14,19H,5-8,12,15-17H2,1-4H3
InChIKeyMSTDDBWCMLOBKL-UHFFFAOYSA-N
MW322.49 g/mol
LogP5.19
Rot. Bonds13

About 3-(trimethoxymethyl)decylbenzene

3-(trimethoxymethyl)decylbenzene (PubChem CID 151123781) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 3-(trimethoxymethyl)decylbenzene.

Molecular Properties

Compound Name3-(trimethoxymethyl)decylbenzene
PubChem CID151123781
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name3-(trimethoxymethyl)decylbenzene
SMILESCCCCCCCC(CCc1ccccc1)C(OC)(OC)OC
InChIInChI=1S/C20H34O3/c1-5-6-7-8-12-15-19(20(21-2,22-3)23-4)17-16-18-13-10-9-11-14-18/h9-11,13-14,19H,5-8,12,15-17H2,1-4H3
InChIKeyMSTDDBWCMLOBKL-UHFFFAOYSA-N
XLogP5.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.19
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-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene
CID 150959442
1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene
CID 151007142
6-(trimethoxymethyl)tridecane
CID 151806345
1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene
CID 152707471
2-(1,1-dimethoxyethyl)decylbenzene
CID 151688969
4-(trimethoxymethyl)dodecane;hydrochloride
CID 172790816
(1,1-dimethoxy-2-octyldodecyl)benzene
CID 150569123
(1,1-dimethoxy-2-octylundecyl)benzene
CID 151680252
pentadecane;pentadecylbenzene
CID 174970881
pentanonacontylbenzene
CID 165359347
octacosylbenzene
CID 14228596
octylbenzene
CID 16607

Frequently Asked Questions

What is the IUPAC name of 3-(trimethoxymethyl)decylbenzene?
The IUPAC name of 3-(trimethoxymethyl)decylbenzene (CID 151123781) is 3-(trimethoxymethyl)decylbenzene.
What is the SMILES notation for 3-(trimethoxymethyl)decylbenzene?
The canonical SMILES for 3-(trimethoxymethyl)decylbenzene is CCCCCCCC(CCc1ccccc1)C(OC)(OC)OC.
What is the InChIKey of 3-(trimethoxymethyl)decylbenzene?
The InChIKey is MSTDDBWCMLOBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-5-6-7-8-12-15-19(20(21-2,22-3)23-4)17-16-18-13-10-9-11-14-18/h9-11,13-14,19H,5-8,12,15-17H2,1-4H3.
What are the key properties of 3-(trimethoxymethyl)decylbenzene?
3-(trimethoxymethyl)decylbenzene has a molecular weight of 322.49 g/mol, XLogP of 5.19, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trimethoxymethyl)decylbenzene is sourced from PubChem (CID 151123781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).