2-(hydroxymethyl)hex-5-enyl 2-methylprop-2-enoate

C11H18O3 — CID 154601466

IUPAC2-(hydroxymethyl)hex-5-enyl 2-methylprop-2-enoate
SMILESC=CCCC(CO)COC(=O)C(=C)C
InChIInChI=1S/C11H18O3/c1-4-5-6-10(7-12)8-14-11(13)9(2)3/h4,10,12H,1-2,5-8H2,3H3
InChIKeyYTZHEEZTLCYAPG-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.68
Rot. Bonds7

About 2-(hydroxymethyl)hex-5-enyl 2-methylprop-2-enoate

2-(hydroxymethyl)hex-5-enyl 2-methylprop-2-enoate (PubChem CID 154601466) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-(hydroxymethyl)hex-5-enyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(hydroxymethyl)hex-5-enyl 2-methylprop-2-enoate
PubChem CID154601466
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-(hydroxymethyl)hex-5-enyl 2-methylprop-2-enoate
SMILESC=CCCC(CO)COC(=O)C(=C)C
InChIInChI=1S/C11H18O3/c1-4-5-6-10(7-12)8-14-11(13)9(2)3/h4,10,12H,1-2,5-8H2,3H3
InChIKeyYTZHEEZTLCYAPG-UHFFFAOYSA-N
XLogP1.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-methoxy-2-(methoxymethyl)propyl] 2-methylprop-2-enoate
CID 58701380
(3-hydroxy-2-nitrosopropyl) 2-methylprop-2-enoate
CID 89000252
ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 171797944
[2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propyl] 2-methylprop-2-enoate
CID 58113025
2-(acetyloxymethyl)pentyl 2-methylprop-2-enoate
CID 131979241
(2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate
CID 87140924
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
[5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoro-2-(2-methylprop-2-enoyloxymethyl)heptadec-16-enyl] 2-(hydroxymethyl)prop-2-enoate
CID 147472297
2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286
[12-methyl-2-(8-methylnonyl)tridecyl] 2-methylprop-2-enoate
CID 140900809
[9-hydroxy-8-(hydroxymethyl)nonyl] 2-methylprop-2-enoate
CID 23046622
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)hex-5-enyl 2-methylprop-2-enoate?
The IUPAC name of 2-(hydroxymethyl)hex-5-enyl 2-methylprop-2-enoate (CID 154601466) is 2-(hydroxymethyl)hex-5-enyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(hydroxymethyl)hex-5-enyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(hydroxymethyl)hex-5-enyl 2-methylprop-2-enoate is C=CCCC(CO)COC(=O)C(=C)C.
What is the InChIKey of 2-(hydroxymethyl)hex-5-enyl 2-methylprop-2-enoate?
The InChIKey is YTZHEEZTLCYAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-5-6-10(7-12)8-14-11(13)9(2)3/h4,10,12H,1-2,5-8H2,3H3.
What are the key properties of 2-(hydroxymethyl)hex-5-enyl 2-methylprop-2-enoate?
2-(hydroxymethyl)hex-5-enyl 2-methylprop-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)hex-5-enyl 2-methylprop-2-enoate is sourced from PubChem (CID 154601466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).