ethyl 4-butyl-3-hydroxy-4-methyl-2-methylideneundecanoate

C19H36O3 — CID 129033526

IUPACethyl 4-butyl-3-hydroxy-4-methyl-2-methylideneundecanoate
SMILESC=C(C(=O)OCC)C(O)C(C)(CCCC)CCCCCCC
InChIInChI=1S/C19H36O3/c1-6-9-11-12-13-15-19(5,14-10-7-2)17(20)16(4)18(21)22-8-3/h17,20H,4,6-15H2,1-3,5H3
InChIKeyCPJKVRMGXXNYMX-UHFFFAOYSA-N
MW312.49 g/mol
LogP5.02
Rot. Bonds13

About ethyl 4-butyl-3-hydroxy-4-methyl-2-methylideneundecanoate

ethyl 4-butyl-3-hydroxy-4-methyl-2-methylideneundecanoate (PubChem CID 129033526) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is ethyl 4-butyl-3-hydroxy-4-methyl-2-methylideneundecanoate.

Molecular Properties

Compound Nameethyl 4-butyl-3-hydroxy-4-methyl-2-methylideneundecanoate
PubChem CID129033526
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Nameethyl 4-butyl-3-hydroxy-4-methyl-2-methylideneundecanoate
SMILESC=C(C(=O)OCC)C(O)C(C)(CCCC)CCCCCCC
InChIInChI=1S/C19H36O3/c1-6-9-11-12-13-15-19(5,14-10-7-2)17(20)16(4)18(21)22-8-3/h17,20H,4,6-15H2,1-3,5H3
InChIKeyCPJKVRMGXXNYMX-UHFFFAOYSA-N
XLogP5.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 173017704
ethyl 3-hydroxy-2-methylideneundec-4-ynoate
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ethyl (3S)-3-hydroxy-2-methylidenebutanoate
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ethyl 2-methylideneicosanoate
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ethyl 2-methylidene-3-(nitromethyl)octanoate
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(2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate
CID 163230542
ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893
ethene;ethyl 2-methylideneoctanoate
CID 87556875
ethyl 3-methylidene-2-oxooctanoate
CID 141091200
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
ethyl acetate;decakis(heptane)
CID 173339657

Frequently Asked Questions

What is the IUPAC name of ethyl 4-butyl-3-hydroxy-4-methyl-2-methylideneundecanoate?
The IUPAC name of ethyl 4-butyl-3-hydroxy-4-methyl-2-methylideneundecanoate (CID 129033526) is ethyl 4-butyl-3-hydroxy-4-methyl-2-methylideneundecanoate.
What is the SMILES notation for ethyl 4-butyl-3-hydroxy-4-methyl-2-methylideneundecanoate?
The canonical SMILES for ethyl 4-butyl-3-hydroxy-4-methyl-2-methylideneundecanoate is C=C(C(=O)OCC)C(O)C(C)(CCCC)CCCCCCC.
What is the InChIKey of ethyl 4-butyl-3-hydroxy-4-methyl-2-methylideneundecanoate?
The InChIKey is CPJKVRMGXXNYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-6-9-11-12-13-15-19(5,14-10-7-2)17(20)16(4)18(21)22-8-3/h17,20H,4,6-15H2,1-3,5H3.
What are the key properties of ethyl 4-butyl-3-hydroxy-4-methyl-2-methylideneundecanoate?
ethyl 4-butyl-3-hydroxy-4-methyl-2-methylideneundecanoate has a molecular weight of 312.49 g/mol, XLogP of 5.02, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-butyl-3-hydroxy-4-methyl-2-methylideneundecanoate is sourced from PubChem (CID 129033526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).