3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl 3-methylbutanoate

C19H24O4 — CID 73001624

IUPAC3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCCC(O)C=CC=CC#CC#CC=CCO
InChIInChI=1S/C19H24O4/c1-17(2)16-19(22)23-15-13-18(21)12-10-8-6-4-3-5-7-9-11-14-20/h6,8-12,17-18,20-21H,13-16H2,1-2H3
InChIKeyILXATFYUJVFIQN-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.99
Rot. Bonds8

About 3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl 3-methylbutanoate

3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl 3-methylbutanoate (PubChem CID 73001624) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl 3-methylbutanoate.

Molecular Properties

Compound Name3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl 3-methylbutanoate
PubChem CID73001624
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCCC(O)C=CC=CC#CC#CC=CCO
InChIInChI=1S/C19H24O4/c1-17(2)16-19(22)23-15-13-18(21)12-10-8-6-4-3-5-7-9-11-14-20/h6,8-12,17-18,20-21H,13-16H2,1-2H3
InChIKeyILXATFYUJVFIQN-UHFFFAOYSA-N
XLogP1.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl 3-methylbutanoate?
The IUPAC name of 3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl 3-methylbutanoate (CID 73001624) is 3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl 3-methylbutanoate.
What is the SMILES notation for 3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl 3-methylbutanoate?
The canonical SMILES for 3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl 3-methylbutanoate is CC(C)CC(=O)OCCC(O)C=CC=CC#CC#CC=CCO.
What is the InChIKey of 3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl 3-methylbutanoate?
The InChIKey is ILXATFYUJVFIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-17(2)16-19(22)23-15-13-18(21)12-10-8-6-4-3-5-7-9-11-14-20/h6,8-12,17-18,20-21H,13-16H2,1-2H3.
What are the key properties of 3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl 3-methylbutanoate?
3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl 3-methylbutanoate has a molecular weight of 316.40 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl 3-methylbutanoate is sourced from PubChem (CID 73001624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).