[2-(hydroxymethyl)-4-methyl-2-(2-methylprop-2-enyl)pent-4-enyl] acetate

C13H22O3 — CID 177417349

IUPAC[2-(hydroxymethyl)-4-methyl-2-(2-methylprop-2-enyl)pent-4-enyl] acetate
SMILESC=C(C)CC(CO)(COC(C)=O)CC(=C)C
InChIInChI=1S/C13H22O3/c1-10(2)6-13(8-14,7-11(3)4)9-16-12(5)15/h14H,1,3,6-9H2,2,4-5H3
InChIKeyZLJKUMDGZNVVTJ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.46
Rot. Bonds7

About [2-(hydroxymethyl)-4-methyl-2-(2-methylprop-2-enyl)pent-4-enyl] acetate

[2-(hydroxymethyl)-4-methyl-2-(2-methylprop-2-enyl)pent-4-enyl] acetate (PubChem CID 177417349) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4-methyl-2-(2-methylprop-2-enyl)pent-4-enyl] acetate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-4-methyl-2-(2-methylprop-2-enyl)pent-4-enyl] acetate
PubChem CID177417349
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name[2-(hydroxymethyl)-4-methyl-2-(2-methylprop-2-enyl)pent-4-enyl] acetate
SMILESC=C(C)CC(CO)(COC(C)=O)CC(=C)C
InChIInChI=1S/C13H22O3/c1-10(2)6-13(8-14,7-11(3)4)9-16-12(5)15/h14H,1,3,6-9H2,2,4-5H3
InChIKeyZLJKUMDGZNVVTJ-UHFFFAOYSA-N
XLogP2.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,4-trimethylpent-4-enyl acetate
CID 15738243
[2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate
CID 53423506
[(2R)-2-amino-3-hydroxy-2-methylpropyl] acetate
CID 10844523
[2,2-bis(hydroxymethyl)-3-octoxypropyl] acetate
CID 90478238
acetyl acetate;(3-acetyloxy-2,2-dimethylpropyl) acetate;2,2-dimethylpropane-1,3-diol;methane
CID 157216906
[2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate
CID 59238442
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
CID 22964769
[2,2-bis(carbamoyloxymethyl)-3-hydroxypropyl] carbamate
CID 23571865
2,2-dimethylpropyl acetate
CID 13552
[2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate
CID 87795028
(3-acetyloxy-2,2-difluoropropyl) acetate
CID 59792531
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;dodecakis(2-methylprop-2-enoic acid)
CID 173429261

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-4-methyl-2-(2-methylprop-2-enyl)pent-4-enyl] acetate?
The IUPAC name of [2-(hydroxymethyl)-4-methyl-2-(2-methylprop-2-enyl)pent-4-enyl] acetate (CID 177417349) is [2-(hydroxymethyl)-4-methyl-2-(2-methylprop-2-enyl)pent-4-enyl] acetate.
What is the SMILES notation for [2-(hydroxymethyl)-4-methyl-2-(2-methylprop-2-enyl)pent-4-enyl] acetate?
The canonical SMILES for [2-(hydroxymethyl)-4-methyl-2-(2-methylprop-2-enyl)pent-4-enyl] acetate is C=C(C)CC(CO)(COC(C)=O)CC(=C)C.
What is the InChIKey of [2-(hydroxymethyl)-4-methyl-2-(2-methylprop-2-enyl)pent-4-enyl] acetate?
The InChIKey is ZLJKUMDGZNVVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(2)6-13(8-14,7-11(3)4)9-16-12(5)15/h14H,1,3,6-9H2,2,4-5H3.
What are the key properties of [2-(hydroxymethyl)-4-methyl-2-(2-methylprop-2-enyl)pent-4-enyl] acetate?
[2-(hydroxymethyl)-4-methyl-2-(2-methylprop-2-enyl)pent-4-enyl] acetate has a molecular weight of 226.32 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-4-methyl-2-(2-methylprop-2-enyl)pent-4-enyl] acetate is sourced from PubChem (CID 177417349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).