methyl 2-[(E)-hex-2-enoxy]-3-hydroxypentanoate

C12H22O4 — CID 134879474

IUPACmethyl 2-[(E)-hex-2-enoxy]-3-hydroxypentanoate
SMILESCCC/C=C/COC(C(=O)OC)C(O)CC
InChIInChI=1S/C12H22O4/c1-4-6-7-8-9-16-11(10(13)5-2)12(14)15-3/h7-8,10-11,13H,4-6,9H2,1-3H3/b8-7+
InChIKeyRGVSVPJCXFWNFY-BQYQJAHWSA-N
MW230.30 g/mol
LogP1.67
Rot. Bonds8

About methyl 2-[(E)-hex-2-enoxy]-3-hydroxypentanoate

methyl 2-[(E)-hex-2-enoxy]-3-hydroxypentanoate (PubChem CID 134879474) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is methyl 2-[(E)-hex-2-enoxy]-3-hydroxypentanoate.

Molecular Properties

Compound Namemethyl 2-[(E)-hex-2-enoxy]-3-hydroxypentanoate
PubChem CID134879474
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namemethyl 2-[(E)-hex-2-enoxy]-3-hydroxypentanoate
SMILESCCC/C=C/COC(C(=O)OC)C(O)CC
InChIInChI=1S/C12H22O4/c1-4-6-7-8-9-16-11(10(13)5-2)12(14)15-3/h7-8,10-11,13H,4-6,9H2,1-3H3/b8-7+
InChIKeyRGVSVPJCXFWNFY-BQYQJAHWSA-N
XLogP1.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-oct-2-enyl] 2-hydroxybutanoate
CID 71450082
[(E)-oct-2-enyl] (2S)-2-hydroxybutanoate
CID 71457231
[(Z)-oct-2-enyl] 2-hydroxybutanoate
CID 71457232
8Alpha-Acetoxymultiplolide A
CID 24862056
7Alpha-Acetoxymultiplolide A
CID 24850147
Multiplolide A
CID 24879663
Gsxxkilaeilyrx-oisazyhwsa-
CID 10353178
(1S,5S,9E,11S,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo(9.3.1)pentadeca-9,12-dien-3-one
CID 24766620
6,7-Dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one
CID 74342909
14-Hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-9,12-dien-3-one
CID 162870168
(1R,4R,6R,7R,8E,10R)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one
CID 162895535
(1S,4R,6R,7R,8E,10S)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one
CID 162895538

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-hex-2-enoxy]-3-hydroxypentanoate?
The IUPAC name of methyl 2-[(E)-hex-2-enoxy]-3-hydroxypentanoate (CID 134879474) is methyl 2-[(E)-hex-2-enoxy]-3-hydroxypentanoate.
What is the SMILES notation for methyl 2-[(E)-hex-2-enoxy]-3-hydroxypentanoate?
The canonical SMILES for methyl 2-[(E)-hex-2-enoxy]-3-hydroxypentanoate is CCC/C=C/COC(C(=O)OC)C(O)CC.
What is the InChIKey of methyl 2-[(E)-hex-2-enoxy]-3-hydroxypentanoate?
The InChIKey is RGVSVPJCXFWNFY-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-6-7-8-9-16-11(10(13)5-2)12(14)15-3/h7-8,10-11,13H,4-6,9H2,1-3H3/b8-7+.
What are the key properties of methyl 2-[(E)-hex-2-enoxy]-3-hydroxypentanoate?
methyl 2-[(E)-hex-2-enoxy]-3-hydroxypentanoate has a molecular weight of 230.30 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-hex-2-enoxy]-3-hydroxypentanoate is sourced from PubChem (CID 134879474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).