2,2-dimethyl-4-[(1S)-1-propoxybut-3-enyl]-1,3-dioxolane

C12H21O3+ — CID 135037141

IUPAC2,2-dimethyl-4-[(1S)-1-propoxybut-3-enyl]-1,3-dioxolane
SMILESC=CC[C@H](O[CH+]CC)C1COC(C)(C)O1
InChIInChI=1S/C12H21O3/c1-5-7-10(13-8-6-2)11-9-14-12(3,4)15-11/h5,8,10-11H,1,6-7,9H2,2-4H3/q+1/t10-,11?/m0/s1
InChIKeyYTAOYCRDJDCHMU-VUWPPUDQSA-N
MW213.30 g/mol
LogP2.67
Rot. Bonds6

About 2,2-dimethyl-4-[(1S)-1-propoxybut-3-enyl]-1,3-dioxolane

2,2-dimethyl-4-[(1S)-1-propoxybut-3-enyl]-1,3-dioxolane (PubChem CID 135037141) has the molecular formula C12H21O3+ and a molecular weight of 213.30 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(1S)-1-propoxybut-3-enyl]-1,3-dioxolane.

Molecular Properties

Compound Name2,2-dimethyl-4-[(1S)-1-propoxybut-3-enyl]-1,3-dioxolane
PubChem CID135037141
Molecular FormulaC12H21O3+
Molecular Weight213.30 g/mol
Exact Mass213.15
IUPAC Name2,2-dimethyl-4-[(1S)-1-propoxybut-3-enyl]-1,3-dioxolane
SMILESC=CC[C@H](O[CH+]CC)C1COC(C)(C)O1
InChIInChI=1S/C12H21O3/c1-5-7-10(13-8-6-2)11-9-14-12(3,4)15-11/h5,8,10-11H,1,6-7,9H2,2-4H3/q+1/t10-,11?/m0/s1
InChIKeyYTAOYCRDJDCHMU-VUWPPUDQSA-N
XLogP2.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(1S)-1-propoxybut-3-enyl]-1,3-dioxolane?
The IUPAC name of 2,2-dimethyl-4-[(1S)-1-propoxybut-3-enyl]-1,3-dioxolane (CID 135037141) is 2,2-dimethyl-4-[(1S)-1-propoxybut-3-enyl]-1,3-dioxolane.
What is the SMILES notation for 2,2-dimethyl-4-[(1S)-1-propoxybut-3-enyl]-1,3-dioxolane?
The canonical SMILES for 2,2-dimethyl-4-[(1S)-1-propoxybut-3-enyl]-1,3-dioxolane is C=CC[C@H](O[CH+]CC)C1COC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-4-[(1S)-1-propoxybut-3-enyl]-1,3-dioxolane?
The InChIKey is YTAOYCRDJDCHMU-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H21O3/c1-5-7-10(13-8-6-2)11-9-14-12(3,4)15-11/h5,8,10-11H,1,6-7,9H2,2-4H3/q+1/t10-,11?/m0/s1.
What are the key properties of 2,2-dimethyl-4-[(1S)-1-propoxybut-3-enyl]-1,3-dioxolane?
2,2-dimethyl-4-[(1S)-1-propoxybut-3-enyl]-1,3-dioxolane has a molecular weight of 213.30 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(1S)-1-propoxybut-3-enyl]-1,3-dioxolane is sourced from PubChem (CID 135037141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).