(4E,12E)-8-methyl-1-(oxan-2-yloxy)tetradeca-4,12-dien-9-yn-6-ol

C20H32O3 — CID 134885285

IUPAC(4E,12E)-8-methyl-1-(oxan-2-yloxy)tetradeca-4,12-dien-9-yn-6-ol
SMILESC/C=C/CC#CC(C)CC(O)/C=C/CCCOC1CCCCO1
InChIInChI=1S/C20H32O3/c1-3-4-5-7-12-18(2)17-19(21)13-8-6-10-15-22-20-14-9-11-16-23-20/h3-4,8,13,18-21H,5-6,9-11,14-17H2,1-2H3/b4-3+,13-8+
InChIKeyKXPOCEQDVQDBSA-JRWPLQFESA-N
MW320.47 g/mol
LogP4.22
Rot. Bonds9

About (4E,12E)-8-methyl-1-(oxan-2-yloxy)tetradeca-4,12-dien-9-yn-6-ol

(4E,12E)-8-methyl-1-(oxan-2-yloxy)tetradeca-4,12-dien-9-yn-6-ol (PubChem CID 134885285) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (4E,12E)-8-methyl-1-(oxan-2-yloxy)tetradeca-4,12-dien-9-yn-6-ol.

Molecular Properties

Compound Name(4E,12E)-8-methyl-1-(oxan-2-yloxy)tetradeca-4,12-dien-9-yn-6-ol
PubChem CID134885285
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(4E,12E)-8-methyl-1-(oxan-2-yloxy)tetradeca-4,12-dien-9-yn-6-ol
SMILESC/C=C/CC#CC(C)CC(O)/C=C/CCCOC1CCCCO1
InChIInChI=1S/C20H32O3/c1-3-4-5-7-12-18(2)17-19(21)13-8-6-10-15-22-20-14-9-11-16-23-20/h3-4,8,13,18-21H,5-6,9-11,14-17H2,1-2H3/b4-3+,13-8+
InChIKeyKXPOCEQDVQDBSA-JRWPLQFESA-N
XLogP4.22
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of (4E,12E)-8-methyl-1-(oxan-2-yloxy)tetradeca-4,12-dien-9-yn-6-ol?
The IUPAC name of (4E,12E)-8-methyl-1-(oxan-2-yloxy)tetradeca-4,12-dien-9-yn-6-ol (CID 134885285) is (4E,12E)-8-methyl-1-(oxan-2-yloxy)tetradeca-4,12-dien-9-yn-6-ol.
What is the SMILES notation for (4E,12E)-8-methyl-1-(oxan-2-yloxy)tetradeca-4,12-dien-9-yn-6-ol?
The canonical SMILES for (4E,12E)-8-methyl-1-(oxan-2-yloxy)tetradeca-4,12-dien-9-yn-6-ol is C/C=C/CC#CC(C)CC(O)/C=C/CCCOC1CCCCO1.
What is the InChIKey of (4E,12E)-8-methyl-1-(oxan-2-yloxy)tetradeca-4,12-dien-9-yn-6-ol?
The InChIKey is KXPOCEQDVQDBSA-JRWPLQFESA-N. The full InChI is InChI=1S/C20H32O3/c1-3-4-5-7-12-18(2)17-19(21)13-8-6-10-15-22-20-14-9-11-16-23-20/h3-4,8,13,18-21H,5-6,9-11,14-17H2,1-2H3/b4-3+,13-8+.
What are the key properties of (4E,12E)-8-methyl-1-(oxan-2-yloxy)tetradeca-4,12-dien-9-yn-6-ol?
(4E,12E)-8-methyl-1-(oxan-2-yloxy)tetradeca-4,12-dien-9-yn-6-ol has a molecular weight of 320.47 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,12E)-8-methyl-1-(oxan-2-yloxy)tetradeca-4,12-dien-9-yn-6-ol is sourced from PubChem (CID 134885285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).