1-(3-methoxypropoxy)-2,2-dimethylpropane-1,3-diol;prop-2-enoic acid

C12H24O6 — CID 175711628

IUPAC1-(3-methoxypropoxy)-2,2-dimethylpropane-1,3-diol;prop-2-enoic acid
SMILESC=CC(=O)O.COCCCOC(O)C(C)(C)CO
InChIInChI=1S/C9H20O4.C3H4O2/c1-9(2,7-10)8(11)13-6-4-5-12-3;1-2-3(4)5/h8,10-11H,4-7H2,1-3H3;2H,1H2,(H,4,5)
InChIKeyHAPFVCIUIWLMFO-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.63
Rot. Bonds8

About 1-(3-methoxypropoxy)-2,2-dimethylpropane-1,3-diol;prop-2-enoic acid

1-(3-methoxypropoxy)-2,2-dimethylpropane-1,3-diol;prop-2-enoic acid (PubChem CID 175711628) has the molecular formula C12H24O6 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-(3-methoxypropoxy)-2,2-dimethylpropane-1,3-diol;prop-2-enoic acid.

Molecular Properties

Compound Name1-(3-methoxypropoxy)-2,2-dimethylpropane-1,3-diol;prop-2-enoic acid
PubChem CID175711628
Molecular FormulaC12H24O6
Molecular Weight264.32 g/mol
Exact Mass264.16
IUPAC Name1-(3-methoxypropoxy)-2,2-dimethylpropane-1,3-diol;prop-2-enoic acid
SMILESC=CC(=O)O.COCCCOC(O)C(C)(C)CO
InChIInChI=1S/C9H20O4.C3H4O2/c1-9(2,7-10)8(11)13-6-4-5-12-3;1-2-3(4)5/h8,10-11H,4-7H2,1-3H3;2H,1H2,(H,4,5)
InChIKeyHAPFVCIUIWLMFO-UHFFFAOYSA-N
XLogP0.63
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;prop-2-enoic acid
CID 88684882
2-methoxyethanol;prop-2-enoic acid;titanium
CID 22899396
2,2-dimethylpropan-1-ol;bis(prop-2-enoic acid)
CID 175907973
2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;prop-2-enoic acid
CID 174613094
2-(3-methoxypropoxy)-3-methylbutanoic acid
CID 60918161
4-methoxybutyl prop-2-enoate
CID 22321356
[1-hydroxy-1-(3-methoxypropoxy)-2,2-dimethylpropyl] prop-2-enoate
CID 141177107
2-ethenyl-6-methoxy-2-methylhexan-1-ol
CID 102641801
2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid;trimethyl phosphate
CID 174679316
2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethane-1,1,1,2-tetrol;prop-2-enoic acid
CID 175271048
2-amino-4-(3-methoxypropoxy)-2-methylpentan-1-ol
CID 64810813
3-(3-methoxypropoxy)penta-1,4-diene
CID 88561870

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropoxy)-2,2-dimethylpropane-1,3-diol;prop-2-enoic acid?
The IUPAC name of 1-(3-methoxypropoxy)-2,2-dimethylpropane-1,3-diol;prop-2-enoic acid (CID 175711628) is 1-(3-methoxypropoxy)-2,2-dimethylpropane-1,3-diol;prop-2-enoic acid.
What is the SMILES notation for 1-(3-methoxypropoxy)-2,2-dimethylpropane-1,3-diol;prop-2-enoic acid?
The canonical SMILES for 1-(3-methoxypropoxy)-2,2-dimethylpropane-1,3-diol;prop-2-enoic acid is C=CC(=O)O.COCCCOC(O)C(C)(C)CO.
What is the InChIKey of 1-(3-methoxypropoxy)-2,2-dimethylpropane-1,3-diol;prop-2-enoic acid?
The InChIKey is HAPFVCIUIWLMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4.C3H4O2/c1-9(2,7-10)8(11)13-6-4-5-12-3;1-2-3(4)5/h8,10-11H,4-7H2,1-3H3;2H,1H2,(H,4,5).
What are the key properties of 1-(3-methoxypropoxy)-2,2-dimethylpropane-1,3-diol;prop-2-enoic acid?
1-(3-methoxypropoxy)-2,2-dimethylpropane-1,3-diol;prop-2-enoic acid has a molecular weight of 264.32 g/mol, XLogP of 0.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropoxy)-2,2-dimethylpropane-1,3-diol;prop-2-enoic acid is sourced from PubChem (CID 175711628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).