ethyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate

C15H28O5 — CID 14419668

IUPACethyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(O)C(OCCCC)OCCCC
InChIInChI=1S/C15H28O5/c1-5-8-10-19-15(20-11-9-6-2)13(16)12(4)14(17)18-7-3/h13,15-16H,4-11H2,1-3H3
InChIKeyCJMUYELAZRKLGI-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.43
Rot. Bonds12

About ethyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate

ethyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate (PubChem CID 14419668) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is ethyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate
PubChem CID14419668
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Nameethyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(O)C(OCCCC)OCCCC
InChIInChI=1S/C15H28O5/c1-5-8-10-19-15(20-11-9-6-2)13(16)12(4)14(17)18-7-3/h13,15-16H,4-11H2,1-3H3
InChIKeyCJMUYELAZRKLGI-UHFFFAOYSA-N
XLogP2.43
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl 4-methyl 2-hydroxy-3-methylenesuccinate
CID 13651873
Methyl 3,4-dihydroxy-2-methylidenebutanoate
CID 5319589
[(2R,4S)-2-(acetyloxymethyl)-5-methylidene-6-oxo-1,3-dioxan-4-yl]methyl acetate
CID 10956235
methyl (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate
CID 11074157
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 130618067
methyl (3S)-3,4-dihydroxy-2-methylidenebutanoate
CID 131005142
Methyl 3-hydroxy-4-(methoxymethoxy)-2-methylidenepentanoate
CID 13312366
Methyl 3-hydroxy-4-(2-methoxyethoxymethoxy)-2-methylidenepentanoate
CID 13312372
Diethyl 2-hydroxy-3-methylidenebutanedioate
CID 13651875
4,4-Dimethoxy-2-ethoxycarbonyl-3-hydroxy-1-butene
CID 14419664
2-Butoxycarbonyl-4,4-dibutoxy-3-hydroxy-1-butene
CID 14419665
[2,4-Dihydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428947

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate?
The IUPAC name of ethyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate (CID 14419668) is ethyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for ethyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate?
The canonical SMILES for ethyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate is C=C(C(=O)OCC)C(O)C(OCCCC)OCCCC.
What is the InChIKey of ethyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate?
The InChIKey is CJMUYELAZRKLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O5/c1-5-8-10-19-15(20-11-9-6-2)13(16)12(4)14(17)18-7-3/h13,15-16H,4-11H2,1-3H3.
What are the key properties of ethyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate?
ethyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate has a molecular weight of 288.38 g/mol, XLogP of 2.43, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dibutoxy-3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 14419668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).