oxiran-2-ylmethyl 2-butoxybut-2-enoate

C11H18O4 — CID 174830768

IUPACoxiran-2-ylmethyl 2-butoxybut-2-enoate
SMILESCC=C(OCCCC)C(=O)OCC1CO1
InChIInChI=1S/C11H18O4/c1-3-5-6-13-10(4-2)11(12)15-8-9-7-14-9/h4,9H,3,5-8H2,1-2H3
InChIKeyLFALULRVUVHNHO-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.65
Rot. Bonds7

About oxiran-2-ylmethyl 2-butoxybut-2-enoate

oxiran-2-ylmethyl 2-butoxybut-2-enoate (PubChem CID 174830768) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-butoxybut-2-enoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-butoxybut-2-enoate
PubChem CID174830768
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameoxiran-2-ylmethyl 2-butoxybut-2-enoate
SMILESCC=C(OCCCC)C(=O)OCC1CO1
InChIInChI=1S/C11H18O4/c1-3-5-6-13-10(4-2)11(12)15-8-9-7-14-9/h4,9H,3,5-8H2,1-2H3
InChIKeyLFALULRVUVHNHO-UHFFFAOYSA-N
XLogP1.65
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87732224
butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 88777427
butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate
CID 135308468
1-O-(3-hydroxypropyl) 2-O-(oxiran-2-ylmethyl) oxalate
CID 129215406
4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87727049
3,4-dibutoxyhexa-2,4-diene
CID 141019728
oxiran-2-ylmethyl 2-methylidenetetradecanoate
CID 22459422
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
2-butoxybut-2-enoic acid
CID 174830765
oxiran-2-ylmethyl 2-methylpent-2-enoate
CID 57029570
dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 6440984

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2-butoxybut-2-enoate?
The IUPAC name of oxiran-2-ylmethyl 2-butoxybut-2-enoate (CID 174830768) is oxiran-2-ylmethyl 2-butoxybut-2-enoate.
What is the SMILES notation for oxiran-2-ylmethyl 2-butoxybut-2-enoate?
The canonical SMILES for oxiran-2-ylmethyl 2-butoxybut-2-enoate is CC=C(OCCCC)C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 2-butoxybut-2-enoate?
The InChIKey is LFALULRVUVHNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-5-6-13-10(4-2)11(12)15-8-9-7-14-9/h4,9H,3,5-8H2,1-2H3.
What are the key properties of oxiran-2-ylmethyl 2-butoxybut-2-enoate?
oxiran-2-ylmethyl 2-butoxybut-2-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-butoxybut-2-enoate is sourced from PubChem (CID 174830768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).