2,2-dimethyl-4-(4-prop-2-enoxybutyl)-1,3-dioxolane

C12H22O3 — CID 11820564

IUPAC2,2-dimethyl-4-(4-prop-2-enoxybutyl)-1,3-dioxolane
SMILESC=CCOCCCCC1COC(C)(C)O1
InChIInChI=1S/C12H22O3/c1-4-8-13-9-6-5-7-11-10-14-12(2,3)15-11/h4,11H,1,5-10H2,2-3H3
InChIKeyCLTWIFVBCCFSPL-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.51
Rot. Bonds7

About 2,2-dimethyl-4-(4-prop-2-enoxybutyl)-1,3-dioxolane

2,2-dimethyl-4-(4-prop-2-enoxybutyl)-1,3-dioxolane (PubChem CID 11820564) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-prop-2-enoxybutyl)-1,3-dioxolane.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-prop-2-enoxybutyl)-1,3-dioxolane
PubChem CID11820564
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2,2-dimethyl-4-(4-prop-2-enoxybutyl)-1,3-dioxolane
SMILESC=CCOCCCCC1COC(C)(C)O1
InChIInChI=1S/C12H22O3/c1-4-8-13-9-6-5-7-11-10-14-12(2,3)15-11/h4,11H,1,5-10H2,2-3H3
InChIKeyCLTWIFVBCCFSPL-UHFFFAOYSA-N
XLogP2.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dioxolane-4-butanol, 2-ethenyl-
CID 21216986
(5S,7R,8R,9S)-2,2-dimethyl-8,9-bis(prop-2-enoxy)-7-(prop-2-enoxymethyl)-1,3,6-trioxaspiro[4.4]nonane
CID 102332523
(5S,6S,7R,8R)-2,2-dimethyl-6,7,8-tris(prop-2-enoxy)-1,3,10-trioxaspiro[4.5]decane
CID 102332526
2-{[1-(Allyloxy)ethoxy]methyl}tetrahydrofuran
CID 129743657
2-(Allyloxy)-2-methyl-1,4-dioxaspiro[4.5]decane
CID 169448036
(2R,3S)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-prop-2-enoxyoxane
CID 9993294
(2R,3S)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-prop-2-enoxyoxepane
CID 10039543
2-Methyl-4-(prop-2-enoxymethyl)-2-propyl-1,3-dioxolane
CID 12496852
(4R)-4-[(1R,2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-bis(prop-2-enoxy)ethyl]-2,2-dimethyl-1,3-dioxolane
CID 12660650
(3R)-3-(prop-2-enoxymethyl)-1,4-dioxaspiro[4.5]decane
CID 15449905
4-Ethenyl-2-methyl-2-pentyl-1,3-dioxolane
CID 19388289
1,1,1,2-Tetrakis(prop-2-enoxy)hexane
CID 21799343

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(4-prop-2-enoxybutyl)-1,3-dioxolane?
The IUPAC name of 2,2-dimethyl-4-(4-prop-2-enoxybutyl)-1,3-dioxolane (CID 11820564) is 2,2-dimethyl-4-(4-prop-2-enoxybutyl)-1,3-dioxolane.
What is the SMILES notation for 2,2-dimethyl-4-(4-prop-2-enoxybutyl)-1,3-dioxolane?
The canonical SMILES for 2,2-dimethyl-4-(4-prop-2-enoxybutyl)-1,3-dioxolane is C=CCOCCCCC1COC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-4-(4-prop-2-enoxybutyl)-1,3-dioxolane?
The InChIKey is CLTWIFVBCCFSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-8-13-9-6-5-7-11-10-14-12(2,3)15-11/h4,11H,1,5-10H2,2-3H3.
What are the key properties of 2,2-dimethyl-4-(4-prop-2-enoxybutyl)-1,3-dioxolane?
2,2-dimethyl-4-(4-prop-2-enoxybutyl)-1,3-dioxolane has a molecular weight of 214.30 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(4-prop-2-enoxybutyl)-1,3-dioxolane is sourced from PubChem (CID 11820564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).