butyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl cyclopentene-1-carboxylate

C21H32O7 — CID 87636104

IUPACbutyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl cyclopentene-1-carboxylate
SMILESC=C(C)C(=O)OC.C=CC(=O)OCCCC.O=C(OCC1CO1)C1=CCCC1
InChIInChI=1S/C9H12O3.C7H12O2.C5H8O2/c10-9(7-3-1-2-4-7)12-6-8-5-11-8;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h3,8H,1-2,4-6H2;4H,2-3,5-6H2,1H3;1H2,2-3H3
InChIKeyMDDHUWLBODTPMF-UHFFFAOYSA-N
MW396.48 g/mol
LogP3.29
Rot. Bonds8

About butyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl cyclopentene-1-carboxylate

butyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl cyclopentene-1-carboxylate (PubChem CID 87636104) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is butyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl cyclopentene-1-carboxylate.

Molecular Properties

Compound Namebutyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl cyclopentene-1-carboxylate
PubChem CID87636104
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Namebutyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl cyclopentene-1-carboxylate
SMILESC=C(C)C(=O)OC.C=CC(=O)OCCCC.O=C(OCC1CO1)C1=CCCC1
InChIInChI=1S/C9H12O3.C7H12O2.C5H8O2/c10-9(7-3-1-2-4-7)12-6-8-5-11-8;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h3,8H,1-2,4-6H2;4H,2-3,5-6H2,1H3;1H2,2-3H3
InChIKeyMDDHUWLBODTPMF-UHFFFAOYSA-N
XLogP3.29
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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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Launch Full Analysis

Related Compounds

butyl cyclobutene-1-carboxylate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 118898604
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 2-methylprop-2-enoate;butyl prop-2-enoate;ethyl 2-hydroxyprop-2-enoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 173343443
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CID 158889413
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CID 87428070
dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 6440984
butyl prop-2-enoate;ethenyl(trimethyl)silane;methyl 2-methylprop-2-enoate;styrene
CID 174489864
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Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl cyclopentene-1-carboxylate?
The IUPAC name of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl cyclopentene-1-carboxylate (CID 87636104) is butyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl cyclopentene-1-carboxylate.
What is the SMILES notation for butyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl cyclopentene-1-carboxylate?
The canonical SMILES for butyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl cyclopentene-1-carboxylate is C=C(C)C(=O)OC.C=CC(=O)OCCCC.O=C(OCC1CO1)C1=CCCC1.
What is the InChIKey of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl cyclopentene-1-carboxylate?
The InChIKey is MDDHUWLBODTPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3.C7H12O2.C5H8O2/c10-9(7-3-1-2-4-7)12-6-8-5-11-8;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h3,8H,1-2,4-6H2;4H,2-3,5-6H2,1H3;1H2,2-3H3.
What are the key properties of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl cyclopentene-1-carboxylate?
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl cyclopentene-1-carboxylate has a molecular weight of 396.48 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl cyclopentene-1-carboxylate is sourced from PubChem (CID 87636104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).