butyl prop-2-enoate;ethene;2-methylidene-4-(oxiran-2-yl)butanoic acid

C16H26O5 — CID 87658267

IUPACbutyl prop-2-enoate;ethene;2-methylidene-4-(oxiran-2-yl)butanoic acid
SMILESC=C.C=C(CCC1CO1)C(=O)O.C=CC(=O)OCCCC
InChIInChI=1S/C7H10O3.C7H12O2.C2H4/c1-5(7(8)9)2-3-6-4-10-6;1-3-5-6-9-7(8)4-2;1-2/h6H,1-4H2,(H,8,9);4H,2-3,5-6H2,1H3;1-2H2
InChIKeyQSDUFOOXPBJBRS-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.12
Rot. Bonds8

About butyl prop-2-enoate;ethene;2-methylidene-4-(oxiran-2-yl)butanoic acid

butyl prop-2-enoate;ethene;2-methylidene-4-(oxiran-2-yl)butanoic acid (PubChem CID 87658267) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is butyl prop-2-enoate;ethene;2-methylidene-4-(oxiran-2-yl)butanoic acid.

Molecular Properties

Compound Namebutyl prop-2-enoate;ethene;2-methylidene-4-(oxiran-2-yl)butanoic acid
PubChem CID87658267
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namebutyl prop-2-enoate;ethene;2-methylidene-4-(oxiran-2-yl)butanoic acid
SMILESC=C.C=C(CCC1CO1)C(=O)O.C=CC(=O)OCCCC
InChIInChI=1S/C7H10O3.C7H12O2.C2H4/c1-5(7(8)9)2-3-6-4-10-6;1-3-5-6-9-7(8)4-2;1-2/h6H,1-4H2,(H,8,9);4H,2-3,5-6H2,1H3;1-2H2
InChIKeyQSDUFOOXPBJBRS-UHFFFAOYSA-N
XLogP3.12
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid
CID 160957127
butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87732224
2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate
CID 88634530
butyl 2-(oxiran-2-ylmethyl)prop-2-enoate;prop-2-enoic acid
CID 175434098
butyl prop-2-enoate;2-methylideneoct-6-enoic acid
CID 174885987
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 6454134
butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate
CID 135308468
butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 88777427
2-methylidene-4-(oxiran-2-yl)butanoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 87439948
butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid
CID 87530840
butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 159949412
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;ethene;2-methylidene-4-(oxiran-2-yl)butanoic acid?
The IUPAC name of butyl prop-2-enoate;ethene;2-methylidene-4-(oxiran-2-yl)butanoic acid (CID 87658267) is butyl prop-2-enoate;ethene;2-methylidene-4-(oxiran-2-yl)butanoic acid.
What is the SMILES notation for butyl prop-2-enoate;ethene;2-methylidene-4-(oxiran-2-yl)butanoic acid?
The canonical SMILES for butyl prop-2-enoate;ethene;2-methylidene-4-(oxiran-2-yl)butanoic acid is C=C.C=C(CCC1CO1)C(=O)O.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;ethene;2-methylidene-4-(oxiran-2-yl)butanoic acid?
The InChIKey is QSDUFOOXPBJBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C7H12O2.C2H4/c1-5(7(8)9)2-3-6-4-10-6;1-3-5-6-9-7(8)4-2;1-2/h6H,1-4H2,(H,8,9);4H,2-3,5-6H2,1H3;1-2H2.
What are the key properties of butyl prop-2-enoate;ethene;2-methylidene-4-(oxiran-2-yl)butanoic acid?
butyl prop-2-enoate;ethene;2-methylidene-4-(oxiran-2-yl)butanoic acid has a molecular weight of 298.38 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;ethene;2-methylidene-4-(oxiran-2-yl)butanoic acid is sourced from PubChem (CID 87658267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).