ethyl 3-hydroxy-2-methylideneundec-4-ynoate

C14H22O3 — CID 11172462

IUPACethyl 3-hydroxy-2-methylideneundec-4-ynoate
SMILESC=C(C(=O)OCC)C(O)C#CCCCCCC
InChIInChI=1S/C14H22O3/c1-4-6-7-8-9-10-11-13(15)12(3)14(16)17-5-2/h13,15H,3-9H2,1-2H3
InChIKeySSALOAGHGGSYAV-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.44
Rot. Bonds7

About ethyl 3-hydroxy-2-methylideneundec-4-ynoate

ethyl 3-hydroxy-2-methylideneundec-4-ynoate (PubChem CID 11172462) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-methylideneundec-4-ynoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-methylideneundec-4-ynoate
PubChem CID11172462
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 3-hydroxy-2-methylideneundec-4-ynoate
SMILESC=C(C(=O)OCC)C(O)C#CCCCCCC
InChIInChI=1S/C14H22O3/c1-4-6-7-8-9-10-11-13(15)12(3)14(16)17-5-2/h13,15H,3-9H2,1-2H3
InChIKeySSALOAGHGGSYAV-UHFFFAOYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.44
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-hydroxytetradec-5-ynoate
CID 19734178
ethyl 2-hydroxy-16-methylicos-14-ynoate
CID 91501871
ethyl 4-butyl-3-hydroxy-4-methyl-2-methylideneundecanoate
CID 129033526
ethyl 2-hydroxydec-4-ynoate
CID 101225070
diethyl 2-non-1-en-4-yn-3-ylpropanedioate
CID 101052810
ethyl 16-hydroxyicos-14-ynoate
CID 86215717
ethyl (17R)-17-hydroxyhenicos-15-ynoate
CID 87948046
ethyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 11094746
(2R)-dec-3-yn-2-ol
CID 129384454
(2S)-heptadec-3-yn-2-ol
CID 58473313
ethyl 2-methylideneicosanoate
CID 22336431
ethyl (2Z)-2-pentylidenedec-3-ynoate
CID 101470535

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-methylideneundec-4-ynoate?
The IUPAC name of ethyl 3-hydroxy-2-methylideneundec-4-ynoate (CID 11172462) is ethyl 3-hydroxy-2-methylideneundec-4-ynoate.
What is the SMILES notation for ethyl 3-hydroxy-2-methylideneundec-4-ynoate?
The canonical SMILES for ethyl 3-hydroxy-2-methylideneundec-4-ynoate is C=C(C(=O)OCC)C(O)C#CCCCCCC.
What is the InChIKey of ethyl 3-hydroxy-2-methylideneundec-4-ynoate?
The InChIKey is SSALOAGHGGSYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-6-7-8-9-10-11-13(15)12(3)14(16)17-5-2/h13,15H,3-9H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-2-methylideneundec-4-ynoate?
ethyl 3-hydroxy-2-methylideneundec-4-ynoate has a molecular weight of 238.33 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-methylideneundec-4-ynoate is sourced from PubChem (CID 11172462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).