methyl 3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-4-enoate

C10H18O4 — CID 163061148

IUPACmethyl 3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-4-enoate
SMILESCC=C(CO)C(CCO)CC(=O)OC
InChIInChI=1S/C10H18O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,9,11-12H,4-7H2,1-2H3
InChIKeySQTYTHDMMRNHEH-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.49
Rot. Bonds6

About methyl 3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-4-enoate

methyl 3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-4-enoate (PubChem CID 163061148) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-4-enoate.

Molecular Properties

Compound Namemethyl 3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-4-enoate
PubChem CID163061148
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl 3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-4-enoate
SMILESCC=C(CO)C(CCO)CC(=O)OC
InChIInChI=1S/C10H18O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,9,11-12H,4-7H2,1-2H3
InChIKeySQTYTHDMMRNHEH-UHFFFAOYSA-N
XLogP0.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-iodo-3-methylpentanoate
CID 19767765
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl 3-(1-hydroxypentan-3-ylamino)butanoate
CID 115976781
methyl 3,4-dimethylpentanoate
CID 554058
methyl 4-iodo-3-methylbutanoate
CID 59650925
dimethyl 3-buta-1,3-dien-2-ylpentanedioate
CID 11769793
dimethyl 3-ethoxypentanedioate;3-ethoxypentane-1,5-diol;methane
CID 159144629
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl 3-methyl-6-oxohexanoate
CID 11194469
trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide
CID 170916000
dimethyl 3-(cyanomethyl)pentanedioate;5-hydroxy-3-(2-hydroxyethyl)pentanenitrile
CID 160669385
methyl 3-methylhept-6-enoate
CID 19865945

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-4-enoate?
The IUPAC name of methyl 3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-4-enoate (CID 163061148) is methyl 3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-4-enoate.
What is the SMILES notation for methyl 3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-4-enoate?
The canonical SMILES for methyl 3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-4-enoate is CC=C(CO)C(CCO)CC(=O)OC.
What is the InChIKey of methyl 3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-4-enoate?
The InChIKey is SQTYTHDMMRNHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-3-8(7-12)9(4-5-11)6-10(13)14-2/h3,9,11-12H,4-7H2,1-2H3.
What are the key properties of methyl 3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-4-enoate?
methyl 3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-4-enoate has a molecular weight of 202.25 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-hydroxyethyl)-4-(hydroxymethyl)hex-4-enoate is sourced from PubChem (CID 163061148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).