(1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl) 3-methylbut-2-enoate

C21H24O5 — CID 72731491

IUPAC(1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl) 3-methylbut-2-enoate
SMILESCC(=O)OCCC(C=CC=CC#CC#CC=CCO)OC(=O)C=C(C)C
InChIInChI=1S/C21H24O5/c1-18(2)17-21(24)26-20(14-16-25-19(3)23)13-11-9-7-5-4-6-8-10-12-15-22/h7,9-13,17,20,22H,14-16H2,1-3H3
InChIKeyCQDVFBMTEZFKKY-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.49
Rot. Bonds8

About (1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl) 3-methylbut-2-enoate

(1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl) 3-methylbut-2-enoate (PubChem CID 72731491) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl) 3-methylbut-2-enoate.

Molecular Properties

Compound Name(1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl) 3-methylbut-2-enoate
PubChem CID72731491
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl) 3-methylbut-2-enoate
SMILESCC(=O)OCCC(C=CC=CC#CC#CC=CCO)OC(=O)C=C(C)C
InChIInChI=1S/C21H24O5/c1-18(2)17-21(24)26-20(14-16-25-19(3)23)13-11-9-7-5-4-6-8-10-12-15-22/h7,9-13,17,20,22H,14-16H2,1-3H3
InChIKeyCQDVFBMTEZFKKY-UHFFFAOYSA-N
XLogP2.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl) 3-methylbut-2-enoate?
The IUPAC name of (1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl) 3-methylbut-2-enoate (CID 72731491) is (1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl) 3-methylbut-2-enoate.
What is the SMILES notation for (1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl) 3-methylbut-2-enoate?
The canonical SMILES for (1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl) 3-methylbut-2-enoate is CC(=O)OCCC(C=CC=CC#CC#CC=CCO)OC(=O)C=C(C)C.
What is the InChIKey of (1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl) 3-methylbut-2-enoate?
The InChIKey is CQDVFBMTEZFKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-18(2)17-21(24)26-20(14-16-25-19(3)23)13-11-9-7-5-4-6-8-10-12-15-22/h7,9-13,17,20,22H,14-16H2,1-3H3.
What are the key properties of (1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl) 3-methylbut-2-enoate?
(1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl) 3-methylbut-2-enoate has a molecular weight of 356.42 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl) 3-methylbut-2-enoate is sourced from PubChem (CID 72731491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).