2-(hydroxymethyl)-2-(3-methylpenta-1,4-dien-3-yloxymethyl)propane-1,3-diol

C11H20O4 — CID 172555447

IUPAC2-(hydroxymethyl)-2-(3-methylpenta-1,4-dien-3-yloxymethyl)propane-1,3-diol
SMILESC=CC(C)(C=C)OCC(CO)(CO)CO
InChIInChI=1S/C11H20O4/c1-4-10(3,5-2)15-9-11(6-12,7-13)8-14/h4-5,12-14H,1-2,6-9H2,3H3
InChIKeyXVJWEHLZMOJAMT-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.10
Rot. Bonds8

About 2-(hydroxymethyl)-2-(3-methylpenta-1,4-dien-3-yloxymethyl)propane-1,3-diol

2-(hydroxymethyl)-2-(3-methylpenta-1,4-dien-3-yloxymethyl)propane-1,3-diol (PubChem CID 172555447) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(3-methylpenta-1,4-dien-3-yloxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(3-methylpenta-1,4-dien-3-yloxymethyl)propane-1,3-diol
PubChem CID172555447
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-(hydroxymethyl)-2-(3-methylpenta-1,4-dien-3-yloxymethyl)propane-1,3-diol
SMILESC=CC(C)(C=C)OCC(CO)(CO)CO
InChIInChI=1S/C11H20O4/c1-4-10(3,5-2)15-9-11(6-12,7-13)8-14/h4-5,12-14H,1-2,6-9H2,3H3
InChIKeyXVJWEHLZMOJAMT-UHFFFAOYSA-N
XLogP0.10
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(ethenoxymethyl)-2-(hydroxymethyl)propane-1,3-diol
CID 22253212
2-(hydroxymethyl)-2-[[2-(hydroxymethyl)-2-[[2-(hydroxymethyl)-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propoxy]methyl]-3-prop-2-enoxypropoxy]methyl]propane-1,3-diol
CID 170562720
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;heptakis(prop-2-enoic acid)
CID 175143694
2-(hydroxymethyl)-2-(methoxymethoxymethyl)propane-1,3-diol
CID 13418080
2-[[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 11038293
2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)
CID 175217671
2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 161328567
3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol;hydrate
CID 141198690
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol
CID 88725463
2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+)
CID 175725412
2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;prop-2-enoic acid
CID 174613094
hexane;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid
CID 88673910

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(3-methylpenta-1,4-dien-3-yloxymethyl)propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-(3-methylpenta-1,4-dien-3-yloxymethyl)propane-1,3-diol (CID 172555447) is 2-(hydroxymethyl)-2-(3-methylpenta-1,4-dien-3-yloxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-(3-methylpenta-1,4-dien-3-yloxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-(3-methylpenta-1,4-dien-3-yloxymethyl)propane-1,3-diol is C=CC(C)(C=C)OCC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-(3-methylpenta-1,4-dien-3-yloxymethyl)propane-1,3-diol?
The InChIKey is XVJWEHLZMOJAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-10(3,5-2)15-9-11(6-12,7-13)8-14/h4-5,12-14H,1-2,6-9H2,3H3.
What are the key properties of 2-(hydroxymethyl)-2-(3-methylpenta-1,4-dien-3-yloxymethyl)propane-1,3-diol?
2-(hydroxymethyl)-2-(3-methylpenta-1,4-dien-3-yloxymethyl)propane-1,3-diol has a molecular weight of 216.28 g/mol, XLogP of 0.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(3-methylpenta-1,4-dien-3-yloxymethyl)propane-1,3-diol is sourced from PubChem (CID 172555447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).