ethyl 3-hydroxy-2-[(E)-prop-1-enyl]tetradec-13-ynoate

C19H32O3 — CID 134887400

IUPACethyl 3-hydroxy-2-[(E)-prop-1-enyl]tetradec-13-ynoate
SMILESC#CCCCCCCCCCC(O)C(/C=C/C)C(=O)OCC
InChIInChI=1S/C19H32O3/c1-4-7-8-9-10-11-12-13-14-16-18(20)17(15-5-2)19(21)22-6-3/h1,5,15,17-18,20H,6-14,16H2,2-3H3/b15-5+
InChIKeyWCNYXFGBVNCBSY-PJQLUOCWSA-N
MW308.46 g/mol
LogP4.25
Rot. Bonds13

About ethyl 3-hydroxy-2-[(E)-prop-1-enyl]tetradec-13-ynoate

ethyl 3-hydroxy-2-[(E)-prop-1-enyl]tetradec-13-ynoate (PubChem CID 134887400) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-[(E)-prop-1-enyl]tetradec-13-ynoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-[(E)-prop-1-enyl]tetradec-13-ynoate
PubChem CID134887400
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Nameethyl 3-hydroxy-2-[(E)-prop-1-enyl]tetradec-13-ynoate
SMILESC#CCCCCCCCCCC(O)C(/C=C/C)C(=O)OCC
InChIInChI=1S/C19H32O3/c1-4-7-8-9-10-11-12-13-14-16-18(20)17(15-5-2)19(21)22-6-3/h1,5,15,17-18,20H,6-14,16H2,2-3H3/b15-5+
InChIKeyWCNYXFGBVNCBSY-PJQLUOCWSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate
CID 134887141
(5S,6S)-hexadec-1-yne-5,6-diol
CID 11196120
N-(3-hydroxyoctadec-17-yn-2-yl)hexadecanamide
CID 146471280
ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207
[(2S,4S)-2,4-dihydroxyheptadec-16-ynyl] acetate;ethane
CID 159816453
dec-9-yn-4-amine
CID 64505072
3-hydroxydec-9-ynoic acid
CID 87721697
ethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate
CID 11638254
ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999
ethyl 2-(pent-4-ynylamino)propanoate
CID 115664090
non-8-yn-2-ol
CID 11275050
dodec-11-yn-2-ol
CID 14044485

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-[(E)-prop-1-enyl]tetradec-13-ynoate?
The IUPAC name of ethyl 3-hydroxy-2-[(E)-prop-1-enyl]tetradec-13-ynoate (CID 134887400) is ethyl 3-hydroxy-2-[(E)-prop-1-enyl]tetradec-13-ynoate.
What is the SMILES notation for ethyl 3-hydroxy-2-[(E)-prop-1-enyl]tetradec-13-ynoate?
The canonical SMILES for ethyl 3-hydroxy-2-[(E)-prop-1-enyl]tetradec-13-ynoate is C#CCCCCCCCCCC(O)C(/C=C/C)C(=O)OCC.
What is the InChIKey of ethyl 3-hydroxy-2-[(E)-prop-1-enyl]tetradec-13-ynoate?
The InChIKey is WCNYXFGBVNCBSY-PJQLUOCWSA-N. The full InChI is InChI=1S/C19H32O3/c1-4-7-8-9-10-11-12-13-14-16-18(20)17(15-5-2)19(21)22-6-3/h1,5,15,17-18,20H,6-14,16H2,2-3H3/b15-5+.
What are the key properties of ethyl 3-hydroxy-2-[(E)-prop-1-enyl]tetradec-13-ynoate?
ethyl 3-hydroxy-2-[(E)-prop-1-enyl]tetradec-13-ynoate has a molecular weight of 308.46 g/mol, XLogP of 4.25, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-[(E)-prop-1-enyl]tetradec-13-ynoate is sourced from PubChem (CID 134887400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).