2,2-dimethyl-4-(5,9,13-trimethyltetradecyl)-1,3-dioxole

C22H42O2 — CID 141426026

IUPAC2,2-dimethyl-4-(5,9,13-trimethyltetradecyl)-1,3-dioxole
SMILESCC(C)CCCC(C)CCCC(C)CCCCC1=COC(C)(C)O1
InChIInChI=1S/C22H42O2/c1-18(2)11-9-13-20(4)15-10-14-19(3)12-7-8-16-21-17-23-22(5,6)24-21/h17-20H,7-16H2,1-6H3
InChIKeyRQMPBUPQMBCFIP-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.44
Rot. Bonds13

About 2,2-dimethyl-4-(5,9,13-trimethyltetradecyl)-1,3-dioxole

2,2-dimethyl-4-(5,9,13-trimethyltetradecyl)-1,3-dioxole (PubChem CID 141426026) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 2,2-dimethyl-4-(5,9,13-trimethyltetradecyl)-1,3-dioxole.

Molecular Properties

Compound Name2,2-dimethyl-4-(5,9,13-trimethyltetradecyl)-1,3-dioxole
PubChem CID141426026
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name2,2-dimethyl-4-(5,9,13-trimethyltetradecyl)-1,3-dioxole
SMILESCC(C)CCCC(C)CCCC(C)CCCCC1=COC(C)(C)O1
InChIInChI=1S/C22H42O2/c1-18(2)11-9-13-20(4)15-10-14-19(3)12-7-8-16-21-17-23-22(5,6)24-21/h17-20H,7-16H2,1-6H3
InChIKeyRQMPBUPQMBCFIP-UHFFFAOYSA-N
XLogP7.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(6,10-Dimethyl-3-prop-1-en-2-ylundecyl)-2-methyl-1,3-dioxolane
CID 10870631
2-(8,12-Dimethyl-4-methylidenetridecyl)-2-methyl-1,3-dioxolane
CID 20566855
2-Methyl-9-(prop-1-en-2-yloxymethoxy)-8-(prop-1-en-2-yloxymethoxymethyl)non-1-ene
CID 23571747
2-(Heptoxymethoxy)-9-methyldec-1-ene
CID 53782806
4-(2,2-Dimethylheptyl)-1,3-dioxol-2-one
CID 134475917
4-(2-Methyl-2-pentyloctyl)-1,3-dioxol-2-one
CID 139456403
2-Ethoxy-1-(2-ethoxy-4-ethyloct-1-enoxy)-4-ethyloct-1-ene
CID 139640636
2,2-Dimethyl-4-tridecyl-1,3-dioxole
CID 141337245
2-[(2R)-2,6-dimethylheptyl]-4-methyl-1,3-dioxole
CID 141403794
4-(2-Butyloctyl)-1,3-dioxol-2-one
CID 146232791
3-[2-(2-Methylprop-1-enoxy)ethyl]-2,2-dipropoxyundecane
CID 149611478
2,2-Dimethoxy-3-(2-prop-1-en-2-yloxyethyl)undecane
CID 149630398

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(5,9,13-trimethyltetradecyl)-1,3-dioxole?
The IUPAC name of 2,2-dimethyl-4-(5,9,13-trimethyltetradecyl)-1,3-dioxole (CID 141426026) is 2,2-dimethyl-4-(5,9,13-trimethyltetradecyl)-1,3-dioxole.
What is the SMILES notation for 2,2-dimethyl-4-(5,9,13-trimethyltetradecyl)-1,3-dioxole?
The canonical SMILES for 2,2-dimethyl-4-(5,9,13-trimethyltetradecyl)-1,3-dioxole is CC(C)CCCC(C)CCCC(C)CCCCC1=COC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-4-(5,9,13-trimethyltetradecyl)-1,3-dioxole?
The InChIKey is RQMPBUPQMBCFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-18(2)11-9-13-20(4)15-10-14-19(3)12-7-8-16-21-17-23-22(5,6)24-21/h17-20H,7-16H2,1-6H3.
What are the key properties of 2,2-dimethyl-4-(5,9,13-trimethyltetradecyl)-1,3-dioxole?
2,2-dimethyl-4-(5,9,13-trimethyltetradecyl)-1,3-dioxole has a molecular weight of 338.58 g/mol, XLogP of 7.44, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(5,9,13-trimethyltetradecyl)-1,3-dioxole is sourced from PubChem (CID 141426026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).