1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enoxyethanol

C11H20O5 — CID 131844442

IUPAC1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enoxyethanol
SMILESC=CCOCC(O)C1OC(C)(C)OC1CO
InChIInChI=1S/C11H20O5/c1-4-5-14-7-8(13)10-9(6-12)15-11(2,3)16-10/h4,8-10,12-13H,1,5-7H2,2-3H3
InChIKeyBNLPBOAEDYGVCN-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.06
Rot. Bonds6

About 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enoxyethanol

1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enoxyethanol (PubChem CID 131844442) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enoxyethanol.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enoxyethanol
PubChem CID131844442
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enoxyethanol
SMILESC=CCOCC(O)C1OC(C)(C)OC1CO
InChIInChI=1S/C11H20O5/c1-4-5-14-7-8(13)10-9(6-12)15-11(2,3)16-10/h4,8-10,12-13H,1,5-7H2,2-3H3
InChIKeyBNLPBOAEDYGVCN-UHFFFAOYSA-N
XLogP0.06
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.06
H-Bond Donors ≤ 52
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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Related Compounds

(1R)-1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11286917
2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 72993760
(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol
CID 59901827
(1S,2R)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxypent-4-en-2-ol
CID 101003174
(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybut-3-en-2-ol
CID 59901824
4-[(R)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-methoxymethyl]hepta-1,6-dien-4-ol
CID 153365026
(2S)-2-[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 131019398
[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 10709515
2-hydroxy-2-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 130020566
1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
CID 131098213
1-[5-(1-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol
CID 18740051
[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244

Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enoxyethanol?
The IUPAC name of 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enoxyethanol (CID 131844442) is 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enoxyethanol.
What is the SMILES notation for 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enoxyethanol?
The canonical SMILES for 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enoxyethanol is C=CCOCC(O)C1OC(C)(C)OC1CO.
What is the InChIKey of 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enoxyethanol?
The InChIKey is BNLPBOAEDYGVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-4-5-14-7-8(13)10-9(6-12)15-11(2,3)16-10/h4,8-10,12-13H,1,5-7H2,2-3H3.
What are the key properties of 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enoxyethanol?
1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enoxyethanol has a molecular weight of 232.28 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enoxyethanol is sourced from PubChem (CID 131844442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).