methyl 4-(4-hydroxy-5-prop-2-enyloxolan-2-yl)butanoate

C12H20O4 — CID 123664264

IUPACmethyl 4-(4-hydroxy-5-prop-2-enyloxolan-2-yl)butanoate
SMILESC=CCC1OC(CCCC(=O)OC)CC1O
InChIInChI=1S/C12H20O4/c1-3-5-11-10(13)8-9(16-11)6-4-7-12(14)15-2/h3,9-11,13H,1,4-8H2,2H3
InChIKeyBZGMSZOVXIGUTR-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.42
Rot. Bonds6

About methyl 4-(4-hydroxy-5-prop-2-enyloxolan-2-yl)butanoate

methyl 4-(4-hydroxy-5-prop-2-enyloxolan-2-yl)butanoate (PubChem CID 123664264) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 4-(4-hydroxy-5-prop-2-enyloxolan-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-hydroxy-5-prop-2-enyloxolan-2-yl)butanoate
PubChem CID123664264
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl 4-(4-hydroxy-5-prop-2-enyloxolan-2-yl)butanoate
SMILESC=CCC1OC(CCCC(=O)OC)CC1O
InChIInChI=1S/C12H20O4/c1-3-5-11-10(13)8-9(16-11)6-4-7-12(14)15-2/h3,9-11,13H,1,4-8H2,2H3
InChIKeyBZGMSZOVXIGUTR-UHFFFAOYSA-N
XLogP1.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(4-hydroxy-5-prop-2-enyloxolan-2-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 8-[(2S,3S,4S,6R)-4-chloro-2,6-dihexyloxan-3-yl]octanoate
CID 11711957
2-(hydroxymethyl)-5-prop-2-enyloxolan-3-ol
CID 130147586
methyl 6-(oxiran-2-yl)hexanoate
CID 71401806
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
methyl 4-(6-heptadecyloxan-2-yl)butanoate
CID 543638
methyl 4-[(2R)-4-oxo-2,3-dihydropyran-2-yl]butanoate
CID 11550178
methyl 2-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]acetate
CID 10931919
methyl 2-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]acetate
CID 11105849
methyl 8-(5-formyloxolan-2-yl)octanoate
CID 54550798
methyl 2-[(6S)-6-prop-2-enyloxan-2-yl]acetate
CID 59456505
methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate
CID 71389588
methyl 5-[(3aR,4R,5R,6aR)-4-[(E,3S)-4-cyclopentyl-3-hydroxypent-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
CID 70531867

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-hydroxy-5-prop-2-enyloxolan-2-yl)butanoate?
The IUPAC name of methyl 4-(4-hydroxy-5-prop-2-enyloxolan-2-yl)butanoate (CID 123664264) is methyl 4-(4-hydroxy-5-prop-2-enyloxolan-2-yl)butanoate.
What is the SMILES notation for methyl 4-(4-hydroxy-5-prop-2-enyloxolan-2-yl)butanoate?
The canonical SMILES for methyl 4-(4-hydroxy-5-prop-2-enyloxolan-2-yl)butanoate is C=CCC1OC(CCCC(=O)OC)CC1O.
What is the InChIKey of methyl 4-(4-hydroxy-5-prop-2-enyloxolan-2-yl)butanoate?
The InChIKey is BZGMSZOVXIGUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-5-11-10(13)8-9(16-11)6-4-7-12(14)15-2/h3,9-11,13H,1,4-8H2,2H3.
What are the key properties of methyl 4-(4-hydroxy-5-prop-2-enyloxolan-2-yl)butanoate?
methyl 4-(4-hydroxy-5-prop-2-enyloxolan-2-yl)butanoate has a molecular weight of 228.29 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-hydroxy-5-prop-2-enyloxolan-2-yl)butanoate is sourced from PubChem (CID 123664264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).