butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate

C18H28O7 — CID 87732224

IUPACbutyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCC1CO1.C=CC(=O)OCCCC
InChIInChI=1S/C7H10O3.C7H12O2.C4H6O2/c1-5(2)7(8)10-4-6-3-9-6;1-3-5-6-9-7(8)4-2;1-3(2)4(5)6/h6H,1,3-4H2,2H3;4H,2-3,5-6H2,1H3;1H2,2H3,(H,5,6)
InChIKeyJGHXTMOOVDHVPT-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.67
Rot. Bonds8

About butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate

butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 87732224) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID87732224
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Namebutyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCC1CO1.C=CC(=O)OCCCC
InChIInChI=1S/C7H10O3.C7H12O2.C4H6O2/c1-5(2)7(8)10-4-6-3-9-6;1-3-5-6-9-7(8)4-2;1-3(2)4(5)6/h6H,1,3-4H2,2H3;4H,2-3,5-6H2,1H3;1H2,2H3,(H,5,6)
InChIKeyJGHXTMOOVDHVPT-UHFFFAOYSA-N
XLogP2.67
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate
CID 135308468
dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 6440984
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
N-butoxy-N-methylprop-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174830749
4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87727049
2-methylidenehexanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87254151
1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate
CID 157375556
2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;phosphoric acid
CID 175461208
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
butyl prop-2-enoate;ethene;2-methylidene-4-(oxiran-2-yl)butanoic acid
CID 87658267

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 87732224) is butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)O.C=C(C)C(=O)OCC1CO1.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is JGHXTMOOVDHVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C7H12O2.C4H6O2/c1-5(2)7(8)10-4-6-3-9-6;1-3-5-6-9-7(8)4-2;1-3(2)4(5)6/h6H,1,3-4H2,2H3;4H,2-3,5-6H2,1H3;1H2,2H3,(H,5,6).
What are the key properties of butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 356.42 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 87732224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).