butyl 2-(oxiran-2-ylmethyl)prop-2-enoate;prop-2-enoic acid

C13H20O5 — CID 175434098

IUPACbutyl 2-(oxiran-2-ylmethyl)prop-2-enoate;prop-2-enoic acid
SMILESC=C(CC1CO1)C(=O)OCCCC.C=CC(=O)O
InChIInChI=1S/C10H16O3.C3H4O2/c1-3-4-5-12-10(11)8(2)6-9-7-13-9;1-2-3(4)5/h9H,2-7H2,1H3;2H,1H2,(H,4,5)
InChIKeyGMNJMFXCARFAME-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.93
Rot. Bonds7

About butyl 2-(oxiran-2-ylmethyl)prop-2-enoate;prop-2-enoic acid

butyl 2-(oxiran-2-ylmethyl)prop-2-enoate;prop-2-enoic acid (PubChem CID 175434098) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is butyl 2-(oxiran-2-ylmethyl)prop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Namebutyl 2-(oxiran-2-ylmethyl)prop-2-enoate;prop-2-enoic acid
PubChem CID175434098
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namebutyl 2-(oxiran-2-ylmethyl)prop-2-enoate;prop-2-enoic acid
SMILESC=C(CC1CO1)C(=O)OCCCC.C=CC(=O)O
InChIInChI=1S/C10H16O3.C3H4O2/c1-3-4-5-12-10(11)8(2)6-9-7-13-9;1-2-3(4)5/h9H,2-7H2,1H3;2H,1H2,(H,4,5)
InChIKeyGMNJMFXCARFAME-UHFFFAOYSA-N
XLogP1.93
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 6454134
butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 88777427
butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87732224
butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate
CID 135308468
butyl prop-2-enoate;ethene;2-methylidene-4-(oxiran-2-yl)butanoic acid
CID 87658267
dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 6440984
N-butoxy-N-methylprop-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174830749
nonyl 2-methylidenedodecanoate;prop-2-enoic acid
CID 135390219
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
methyl 2-(oxiran-2-ylmethyl)prop-2-enoate;methyl prop-2-enoate
CID 174793622
butyl 2-methylidene-6-prop-2-enoyloxyhexanoate
CID 57068152
2-(oxiran-2-ylmethyl)prop-2-enoyl octanoate
CID 174681354

Frequently Asked Questions

What is the IUPAC name of butyl 2-(oxiran-2-ylmethyl)prop-2-enoate;prop-2-enoic acid?
The IUPAC name of butyl 2-(oxiran-2-ylmethyl)prop-2-enoate;prop-2-enoic acid (CID 175434098) is butyl 2-(oxiran-2-ylmethyl)prop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for butyl 2-(oxiran-2-ylmethyl)prop-2-enoate;prop-2-enoic acid?
The canonical SMILES for butyl 2-(oxiran-2-ylmethyl)prop-2-enoate;prop-2-enoic acid is C=C(CC1CO1)C(=O)OCCCC.C=CC(=O)O.
What is the InChIKey of butyl 2-(oxiran-2-ylmethyl)prop-2-enoate;prop-2-enoic acid?
The InChIKey is GMNJMFXCARFAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3.C3H4O2/c1-3-4-5-12-10(11)8(2)6-9-7-13-9;1-2-3(4)5/h9H,2-7H2,1H3;2H,1H2,(H,4,5).
What are the key properties of butyl 2-(oxiran-2-ylmethyl)prop-2-enoate;prop-2-enoic acid?
butyl 2-(oxiran-2-ylmethyl)prop-2-enoate;prop-2-enoic acid has a molecular weight of 256.30 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(oxiran-2-ylmethyl)prop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 175434098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).