3-hydroxybutyl prop-2-enoate;2-methyloxirane

C10H18O4 — CID 174813594

IUPAC3-hydroxybutyl prop-2-enoate;2-methyloxirane
SMILESC=CC(=O)OCCC(C)O.CC1CO1
InChIInChI=1S/C7H12O3.C3H6O/c1-3-7(9)10-5-4-6(2)8;1-3-2-4-3/h3,6,8H,1,4-5H2,2H3;3H,2H2,1H3
InChIKeyAQZIVVSHDKLOOQ-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.89
Rot. Bonds4

About 3-hydroxybutyl prop-2-enoate;2-methyloxirane

3-hydroxybutyl prop-2-enoate;2-methyloxirane (PubChem CID 174813594) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-hydroxybutyl prop-2-enoate;2-methyloxirane.

Molecular Properties

Compound Name3-hydroxybutyl prop-2-enoate;2-methyloxirane
PubChem CID174813594
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name3-hydroxybutyl prop-2-enoate;2-methyloxirane
SMILESC=CC(=O)OCCC(C)O.CC1CO1
InChIInChI=1S/C7H12O3.C3H6O/c1-3-7(9)10-5-4-6(2)8;1-3-2-4-3/h3,6,8H,1,4-5H2,2H3;3H,2H2,1H3
InChIKeyAQZIVVSHDKLOOQ-UHFFFAOYSA-N
XLogP0.89
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-hydroxypropyl prop-2-enoate;2-methyloxirane
CID 87793859
2-hydroxybutyl prop-2-enoate;2-methyloxirane
CID 141341823
(4-hydroxy-3-methyl-4-prop-2-enoyloxybutyl) prop-2-enoate
CID 19429006
3,4,4-trimethylpentyl prop-2-enoate
CID 151450744
3-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162118365
2-(4-methyloxetan-2-yl)ethyl prop-2-enoate
CID 121410457
(6-methyl-5-propan-2-ylheptyl) prop-2-enoate
CID 162450476
ethyl 2-methyl-4-prop-2-enoyloxybutanoate
CID 59157368
methanamine;2-methyloxirane;pentan-2-ol
CID 159958720
3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
2-acetyloxyethyl prop-2-enoate;tris(propan-2-ol);titanium(4+)
CID 11257663
(6-hydroxy-3,4,5-trimethylhexyl) prop-2-enoate
CID 54169332

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutyl prop-2-enoate;2-methyloxirane?
The IUPAC name of 3-hydroxybutyl prop-2-enoate;2-methyloxirane (CID 174813594) is 3-hydroxybutyl prop-2-enoate;2-methyloxirane.
What is the SMILES notation for 3-hydroxybutyl prop-2-enoate;2-methyloxirane?
The canonical SMILES for 3-hydroxybutyl prop-2-enoate;2-methyloxirane is C=CC(=O)OCCC(C)O.CC1CO1.
What is the InChIKey of 3-hydroxybutyl prop-2-enoate;2-methyloxirane?
The InChIKey is AQZIVVSHDKLOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3.C3H6O/c1-3-7(9)10-5-4-6(2)8;1-3-2-4-3/h3,6,8H,1,4-5H2,2H3;3H,2H2,1H3.
What are the key properties of 3-hydroxybutyl prop-2-enoate;2-methyloxirane?
3-hydroxybutyl prop-2-enoate;2-methyloxirane has a molecular weight of 202.25 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutyl prop-2-enoate;2-methyloxirane is sourced from PubChem (CID 174813594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).