[1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl] 2,3-dimethylbut-2-enoate

C12H22O5 — CID 57080664

IUPAC[1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl] 2,3-dimethylbut-2-enoate
SMILESCC(C)=C(C)C(=O)OC(CO)C(CO)CCO
InChIInChI=1S/C12H22O5/c1-8(2)9(3)12(16)17-11(7-15)10(6-14)4-5-13/h10-11,13-15H,4-7H2,1-3H3
InChIKeyDCXBYPODWHSFJP-UHFFFAOYSA-N
MW246.30 g/mol
LogP0.24
Rot. Bonds7

About [1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl] 2,3-dimethylbut-2-enoate

[1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl] 2,3-dimethylbut-2-enoate (PubChem CID 57080664) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is [1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl] 2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Name[1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl] 2,3-dimethylbut-2-enoate
PubChem CID57080664
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name[1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl] 2,3-dimethylbut-2-enoate
SMILESCC(C)=C(C)C(=O)OC(CO)C(CO)CCO
InChIInChI=1S/C12H22O5/c1-8(2)9(3)12(16)17-11(7-15)10(6-14)4-5-13/h10-11,13-15H,4-7H2,1-3H3
InChIKeyDCXBYPODWHSFJP-UHFFFAOYSA-N
XLogP0.24
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.24
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

3-(hydroxymethyl)-2-propoxypentane-1,5-diol;tris(2-methylprop-2-enoic acid)
CID 175393940
1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate
CID 90993225
methyl 2,3-dimethylbut-2-enoate;propane-1,2,3-triol
CID 175285749
(1,6-dihydroxy-4,5-dimethoxyhexan-3-yl) acetate
CID 168951553
1,1,1-trihydroxypropan-2-yl 2,3-dimethylbut-2-enoate
CID 140971876
2-ethyl-3-(2-hydroxyethyl)pentane-1,5-diol
CID 90222237
(1-hydroxy-3-methylbutan-2-yl) acetate
CID 154094569
1-trimethoxysilylpropyl 2,3-dimethylbut-2-enoate
CID 175016513
2-(hydroxymethyl)pentane-1,3,5-triol
CID 123357506
2-(hydroxymethyl)butane-1,1,4-triol
CID 87270153
bis(1-amino-3-hydroxypropyl) oxalate
CID 175550716
2-fluoro-3-(hydroxymethyl)pentane-1,5-diol
CID 19812553

Frequently Asked Questions

What is the IUPAC name of [1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl] 2,3-dimethylbut-2-enoate?
The IUPAC name of [1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl] 2,3-dimethylbut-2-enoate (CID 57080664) is [1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl] 2,3-dimethylbut-2-enoate.
What is the SMILES notation for [1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl] 2,3-dimethylbut-2-enoate?
The canonical SMILES for [1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl] 2,3-dimethylbut-2-enoate is CC(C)=C(C)C(=O)OC(CO)C(CO)CCO.
What is the InChIKey of [1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl] 2,3-dimethylbut-2-enoate?
The InChIKey is DCXBYPODWHSFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-8(2)9(3)12(16)17-11(7-15)10(6-14)4-5-13/h10-11,13-15H,4-7H2,1-3H3.
What are the key properties of [1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl] 2,3-dimethylbut-2-enoate?
[1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl] 2,3-dimethylbut-2-enoate has a molecular weight of 246.30 g/mol, XLogP of 0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl] 2,3-dimethylbut-2-enoate is sourced from PubChem (CID 57080664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).