3-hydroxypropyl 2-methylidenebutanoate

C8H14O3 — CID 54326039

IUPAC3-hydroxypropyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCCCO
InChIInChI=1S/C8H14O3/c1-3-7(2)8(10)11-6-4-5-9/h9H,2-6H2,1H3
InChIKeySUZVLSNCAZEADH-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.88
Rot. Bonds5

About 3-hydroxypropyl 2-methylidenebutanoate

3-hydroxypropyl 2-methylidenebutanoate (PubChem CID 54326039) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-hydroxypropyl 2-methylidenebutanoate.

Molecular Properties

Compound Name3-hydroxypropyl 2-methylidenebutanoate
PubChem CID54326039
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name3-hydroxypropyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCCCO
InChIInChI=1S/C8H14O3/c1-3-7(2)8(10)11-6-4-5-9/h9H,2-6H2,1H3
InChIKeySUZVLSNCAZEADH-UHFFFAOYSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl 2-(chloromethyl)prop-2-enoate
CID 54080773
3-hydroxypropyl 4-amino-2-methylidene-4-oxobutanoate
CID 54006247
hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-methylidenebutanoate
CID 88500447
6-hydroxyhexyl 2-methylidenepentadecanoate
CID 87107597
2-(2-methylprop-2-enoyloxy)ethyl 2-methylidenebutanoate
CID 87287527
1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate
CID 140998471
pentyl 2-(hydroxymethyl)prop-2-enoate
CID 54519324
12-prop-2-enoyloxydodecyl 2-methylidenebutanoate
CID 129103082
dodecyl 4-hydroxy-2-methylidenebutanoate
CID 161475812
10-prop-2-enoyloxydecyl 2-methylidenebutanoate
CID 129102751
3-hydroxypropyl 2-(2-hydroxyethoxy)prop-2-enoate
CID 174525354

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-methylidenebutanoate?
The IUPAC name of 3-hydroxypropyl 2-methylidenebutanoate (CID 54326039) is 3-hydroxypropyl 2-methylidenebutanoate.
What is the SMILES notation for 3-hydroxypropyl 2-methylidenebutanoate?
The canonical SMILES for 3-hydroxypropyl 2-methylidenebutanoate is C=C(CC)C(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl 2-methylidenebutanoate?
The InChIKey is SUZVLSNCAZEADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-7(2)8(10)11-6-4-5-9/h9H,2-6H2,1H3.
What are the key properties of 3-hydroxypropyl 2-methylidenebutanoate?
3-hydroxypropyl 2-methylidenebutanoate has a molecular weight of 158.20 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-methylidenebutanoate is sourced from PubChem (CID 54326039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).