butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid

C15H24O7 — CID 87530840

IUPACbutyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid
SMILESC=C(O)C(=O)O.C=CC(=O)OCC.C=CC(=O)OCCCC
InChIInChI=1S/C7H12O2.C5H8O2.C3H4O3/c1-3-5-6-9-7(8)4-2;1-3-5(6)7-4-2;1-2(4)3(5)6/h4H,2-3,5-6H2,1H3;3H,1,4H2,2H3;4H,1H2,(H,5,6)
InChIKeyMKMCBZGGRCVQIQ-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.39
Rot. Bonds7

About butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid

butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid (PubChem CID 87530840) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid.

Molecular Properties

Compound Namebutyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid
PubChem CID87530840
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Namebutyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid
SMILESC=C(O)C(=O)O.C=CC(=O)OCC.C=CC(=O)OCCCC
InChIInChI=1S/C7H12O2.C5H8O2.C3H4O3/c1-3-5-6-9-7(8)4-2;1-3-5(6)7-4-2;1-2(4)3(5)6/h4H,2-3,5-6H2,1H3;3H,1,4H2,2H3;4H,1H2,(H,5,6)
InChIKeyMKMCBZGGRCVQIQ-UHFFFAOYSA-N
XLogP2.39
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

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CID 87340168
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Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid?
The IUPAC name of butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid (CID 87530840) is butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid.
What is the SMILES notation for butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid?
The canonical SMILES for butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid is C=C(O)C(=O)O.C=CC(=O)OCC.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid?
The InChIKey is MKMCBZGGRCVQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C5H8O2.C3H4O3/c1-3-5-6-9-7(8)4-2;1-3-5(6)7-4-2;1-2(4)3(5)6/h4H,2-3,5-6H2,1H3;3H,1,4H2,2H3;4H,1H2,(H,5,6).
What are the key properties of butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid?
butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid has a molecular weight of 316.35 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid is sourced from PubChem (CID 87530840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).