1-[2-(1-hydroxypropoxy)propoxy]propan-1-ol;2-methylprop-2-enoic acid

C13H26O6 — CID 174847356

IUPAC1-[2-(1-hydroxypropoxy)propoxy]propan-1-ol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCC(O)OCC(C)OC(O)CC
InChIInChI=1S/C9H20O4.C4H6O2/c1-4-8(10)12-6-7(3)13-9(11)5-2;1-3(2)4(5)6/h7-11H,4-6H2,1-3H3;1H2,2H3,(H,5,6)
InChIKeyRDQIIDAGVWJVCO-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.51
Rot. Bonds8

About 1-[2-(1-hydroxypropoxy)propoxy]propan-1-ol;2-methylprop-2-enoic acid

1-[2-(1-hydroxypropoxy)propoxy]propan-1-ol;2-methylprop-2-enoic acid (PubChem CID 174847356) has the molecular formula C13H26O6 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-[2-(1-hydroxypropoxy)propoxy]propan-1-ol;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name1-[2-(1-hydroxypropoxy)propoxy]propan-1-ol;2-methylprop-2-enoic acid
PubChem CID174847356
Molecular FormulaC13H26O6
Molecular Weight278.35 g/mol
Exact Mass278.17
IUPAC Name1-[2-(1-hydroxypropoxy)propoxy]propan-1-ol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCC(O)OCC(C)OC(O)CC
InChIInChI=1S/C9H20O4.C4H6O2/c1-4-8(10)12-6-7(3)13-9(11)5-2;1-3(2)4(5)6/h7-11H,4-6H2,1-3H3;1H2,2H3,(H,5,6)
InChIKeyRDQIIDAGVWJVCO-UHFFFAOYSA-N
XLogP1.51
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-(2-hydroxypropoxy)propan-1-ol;bis(2-methylprop-2-enoic acid)
CID 57347913
1-[2,3-bis(1-hydroxydodecoxy)propoxy]dodecan-1-ol;tris(2-methylprop-2-enoic acid)
CID 173272792
2-hydroxypropyl carbamate;2-methylprop-2-enoic acid
CID 19939665
2-(2-hydroxypropoxy)propan-1-ol;2-methylprop-2-enoic acid;bis(propane-1,2-diol)
CID 175032657
4-methylhex-1-en-3-ol;tris(2-methylprop-2-enoic acid)
CID 174398632
6-methoxyheptan-3-ol;2-methylprop-2-enoic acid
CID 174791222
methyl 3-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoic acid
CID 174807958
2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)
CID 172778352
bis(2-methylprop-2-enoic acid);tetrakis(propane-1,2-diol)
CID 173141679
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
2-(1-hydroxypropoxy)ethane-1,1-diol
CID 91378694
CID 173413432
CID 173413432

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-hydroxypropoxy)propoxy]propan-1-ol;2-methylprop-2-enoic acid?
The IUPAC name of 1-[2-(1-hydroxypropoxy)propoxy]propan-1-ol;2-methylprop-2-enoic acid (CID 174847356) is 1-[2-(1-hydroxypropoxy)propoxy]propan-1-ol;2-methylprop-2-enoic acid.
What is the SMILES notation for 1-[2-(1-hydroxypropoxy)propoxy]propan-1-ol;2-methylprop-2-enoic acid?
The canonical SMILES for 1-[2-(1-hydroxypropoxy)propoxy]propan-1-ol;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CCC(O)OCC(C)OC(O)CC.
What is the InChIKey of 1-[2-(1-hydroxypropoxy)propoxy]propan-1-ol;2-methylprop-2-enoic acid?
The InChIKey is RDQIIDAGVWJVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4.C4H6O2/c1-4-8(10)12-6-7(3)13-9(11)5-2;1-3(2)4(5)6/h7-11H,4-6H2,1-3H3;1H2,2H3,(H,5,6).
What are the key properties of 1-[2-(1-hydroxypropoxy)propoxy]propan-1-ol;2-methylprop-2-enoic acid?
1-[2-(1-hydroxypropoxy)propoxy]propan-1-ol;2-methylprop-2-enoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-hydroxypropoxy)propoxy]propan-1-ol;2-methylprop-2-enoic acid is sourced from PubChem (CID 174847356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).