ethyl (Z)-4-hydroxytetradec-12-en-2,7-diynoate

C16H22O3 — CID 134989271

IUPACethyl (Z)-4-hydroxytetradec-12-en-2,7-diynoate
SMILESC/C=C\CCCC#CCCC(O)C#CC(=O)OCC
InChIInChI=1S/C16H22O3/c1-3-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19-4-2/h3,5,15,17H,4,6-8,11-12H2,1-2H3/b5-3-
InChIKeyZXOVVUQPUNFJID-HYXAFXHYSA-N
MW262.35 g/mol
LogP2.44
Rot. Bonds6

About ethyl (Z)-4-hydroxytetradec-12-en-2,7-diynoate

ethyl (Z)-4-hydroxytetradec-12-en-2,7-diynoate (PubChem CID 134989271) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl (Z)-4-hydroxytetradec-12-en-2,7-diynoate.

Molecular Properties

Compound Nameethyl (Z)-4-hydroxytetradec-12-en-2,7-diynoate
PubChem CID134989271
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nameethyl (Z)-4-hydroxytetradec-12-en-2,7-diynoate
SMILESC/C=C\CCCC#CCCC(O)C#CC(=O)OCC
InChIInChI=1S/C16H22O3/c1-3-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19-4-2/h3,5,15,17H,4,6-8,11-12H2,1-2H3/b5-3-
InChIKeyZXOVVUQPUNFJID-HYXAFXHYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-hydroxytetradec-12-en-2,7-diynoate?
The IUPAC name of ethyl (Z)-4-hydroxytetradec-12-en-2,7-diynoate (CID 134989271) is ethyl (Z)-4-hydroxytetradec-12-en-2,7-diynoate.
What is the SMILES notation for ethyl (Z)-4-hydroxytetradec-12-en-2,7-diynoate?
The canonical SMILES for ethyl (Z)-4-hydroxytetradec-12-en-2,7-diynoate is C/C=C\CCCC#CCCC(O)C#CC(=O)OCC.
What is the InChIKey of ethyl (Z)-4-hydroxytetradec-12-en-2,7-diynoate?
The InChIKey is ZXOVVUQPUNFJID-HYXAFXHYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19-4-2/h3,5,15,17H,4,6-8,11-12H2,1-2H3/b5-3-.
What are the key properties of ethyl (Z)-4-hydroxytetradec-12-en-2,7-diynoate?
ethyl (Z)-4-hydroxytetradec-12-en-2,7-diynoate has a molecular weight of 262.35 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-hydroxytetradec-12-en-2,7-diynoate is sourced from PubChem (CID 134989271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).