4-[(2-butoxy-3-prop-2-enoxypropoxy)methyl]-2,2-dimethyl-1,3-dioxolane

C16H30O5 — CID 177103467

IUPAC4-[(2-butoxy-3-prop-2-enoxypropoxy)methyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=CCOCC(COCC1COC(C)(C)O1)OCCCC
InChIInChI=1S/C16H30O5/c1-5-7-9-19-14(10-17-8-6-2)11-18-12-15-13-20-16(3,4)21-15/h6,14-15H,2,5,7-13H2,1,3-4H3
InChIKeyJDNUBVIVEJVEMU-UHFFFAOYSA-N
MW302.41 g/mol
LogP2.54
Rot. Bonds12

About 4-[(2-butoxy-3-prop-2-enoxypropoxy)methyl]-2,2-dimethyl-1,3-dioxolane

4-[(2-butoxy-3-prop-2-enoxypropoxy)methyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 177103467) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is 4-[(2-butoxy-3-prop-2-enoxypropoxy)methyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[(2-butoxy-3-prop-2-enoxypropoxy)methyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID177103467
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name4-[(2-butoxy-3-prop-2-enoxypropoxy)methyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=CCOCC(COCC1COC(C)(C)O1)OCCCC
InChIInChI=1S/C16H30O5/c1-5-7-9-19-14(10-17-8-6-2)11-18-12-15-13-20-16(3,4)21-15/h6,14-15H,2,5,7-13H2,1,3-4H3
InChIKeyJDNUBVIVEJVEMU-UHFFFAOYSA-N
XLogP2.54
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-butoxy-3-prop-2-enoxypropoxy)methyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[(2-butoxy-3-prop-2-enoxypropoxy)methyl]-2,2-dimethyl-1,3-dioxolane (CID 177103467) is 4-[(2-butoxy-3-prop-2-enoxypropoxy)methyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[(2-butoxy-3-prop-2-enoxypropoxy)methyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[(2-butoxy-3-prop-2-enoxypropoxy)methyl]-2,2-dimethyl-1,3-dioxolane is C=CCOCC(COCC1COC(C)(C)O1)OCCCC.
What is the InChIKey of 4-[(2-butoxy-3-prop-2-enoxypropoxy)methyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is JDNUBVIVEJVEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5/c1-5-7-9-19-14(10-17-8-6-2)11-18-12-15-13-20-16(3,4)21-15/h6,14-15H,2,5,7-13H2,1,3-4H3.
What are the key properties of 4-[(2-butoxy-3-prop-2-enoxypropoxy)methyl]-2,2-dimethyl-1,3-dioxolane?
4-[(2-butoxy-3-prop-2-enoxypropoxy)methyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 302.41 g/mol, XLogP of 2.54, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butoxy-3-prop-2-enoxypropoxy)methyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 177103467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).