[3-hydroxy-2,2-bis(1-hydroxyethyl)butyl] 2,3-dimethylbut-2-enoate

C14H26O5 — CID 57261543

IUPAC[3-hydroxy-2,2-bis(1-hydroxyethyl)butyl] 2,3-dimethylbut-2-enoate
SMILESCC(C)=C(C)C(=O)OCC(C(C)O)(C(C)O)C(C)O
InChIInChI=1S/C14H26O5/c1-8(2)9(3)13(18)19-7-14(10(4)15,11(5)16)12(6)17/h10-12,15-17H,7H2,1-6H3
InChIKeyOTZAMMJWYUOMFJ-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.01
Rot. Bonds6

About [3-hydroxy-2,2-bis(1-hydroxyethyl)butyl] 2,3-dimethylbut-2-enoate

[3-hydroxy-2,2-bis(1-hydroxyethyl)butyl] 2,3-dimethylbut-2-enoate (PubChem CID 57261543) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(1-hydroxyethyl)butyl] 2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(1-hydroxyethyl)butyl] 2,3-dimethylbut-2-enoate
PubChem CID57261543
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Name[3-hydroxy-2,2-bis(1-hydroxyethyl)butyl] 2,3-dimethylbut-2-enoate
SMILESCC(C)=C(C)C(=O)OCC(C(C)O)(C(C)O)C(C)O
InChIInChI=1S/C14H26O5/c1-8(2)9(3)13(18)19-7-14(10(4)15,11(5)16)12(6)17/h10-12,15-17H,7H2,1-6H3
InChIKeyOTZAMMJWYUOMFJ-UHFFFAOYSA-N
XLogP1.01
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2,2-bis(dihydroxymethyl)-3,3-dihydroxypropyl] 2-methylbut-2-enoate
CID 57139885
methyl 2,3-dimethylbut-2-enoate;propane-1,2,3-triol
CID 175285749
1,1,1-trihydroxypropan-2-yl 2,3-dimethylbut-2-enoate
CID 140971876
[3-[2-(2,3-dimethylbut-2-enoyloxymethyl)-2-ethylpentoxy]-2,2-dimethylpropyl] 2,3-dimethylbut-2-enoate
CID 129121966
decyl 2,3-dimethylbut-2-enoate
CID 146279966
bis(3-hydroxy-2,2-dimethylbutyl) carbonate
CID 57220695
ethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid)
CID 174830905
[4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 22182119
ethyl (Z)-3-ethoxy-3-(1-hydroxyethoxy)-2-methylprop-2-enoate
CID 176571916
3,4-dimethylpent-3-en-1-ol;2-hydroxyethyl 2,3-dimethylbut-2-enoate
CID 91296121
ethyl 3-amino-2,4-dimethylpent-2-enoate
CID 175523894
propan-2-yl 3,3,3-trifluoro-2-methylpropanoate
CID 13183702

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(1-hydroxyethyl)butyl] 2,3-dimethylbut-2-enoate?
The IUPAC name of [3-hydroxy-2,2-bis(1-hydroxyethyl)butyl] 2,3-dimethylbut-2-enoate (CID 57261543) is [3-hydroxy-2,2-bis(1-hydroxyethyl)butyl] 2,3-dimethylbut-2-enoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(1-hydroxyethyl)butyl] 2,3-dimethylbut-2-enoate?
The canonical SMILES for [3-hydroxy-2,2-bis(1-hydroxyethyl)butyl] 2,3-dimethylbut-2-enoate is CC(C)=C(C)C(=O)OCC(C(C)O)(C(C)O)C(C)O.
What is the InChIKey of [3-hydroxy-2,2-bis(1-hydroxyethyl)butyl] 2,3-dimethylbut-2-enoate?
The InChIKey is OTZAMMJWYUOMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-8(2)9(3)13(18)19-7-14(10(4)15,11(5)16)12(6)17/h10-12,15-17H,7H2,1-6H3.
What are the key properties of [3-hydroxy-2,2-bis(1-hydroxyethyl)butyl] 2,3-dimethylbut-2-enoate?
[3-hydroxy-2,2-bis(1-hydroxyethyl)butyl] 2,3-dimethylbut-2-enoate has a molecular weight of 274.36 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(1-hydroxyethyl)butyl] 2,3-dimethylbut-2-enoate is sourced from PubChem (CID 57261543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).