(4E)-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-ol

C14H24O3 — CID 12986386

IUPAC(4E)-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-ol
SMILESC=C(C)C(O)/C=C/CCCOC1CCCCO1
InChIInChI=1S/C14H24O3/c1-12(2)13(15)8-4-3-6-10-16-14-9-5-7-11-17-14/h4,8,13-15H,1,3,5-7,9-11H2,2H3/b8-4+
InChIKeySDSFETZMERKCFL-XBXARRHUSA-N
MW240.34 g/mol
LogP2.80
Rot. Bonds7

About (4E)-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-ol

(4E)-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-ol (PubChem CID 12986386) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (4E)-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-ol.

Molecular Properties

Compound Name(4E)-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-ol
PubChem CID12986386
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(4E)-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-ol
SMILESC=C(C)C(O)/C=C/CCCOC1CCCCO1
InChIInChI=1S/C14H24O3/c1-12(2)13(15)8-4-3-6-10-16-14-9-5-7-11-17-14/h4,8,13-15H,1,3,5-7,9-11H2,2H3/b8-4+
InChIKeySDSFETZMERKCFL-XBXARRHUSA-N
XLogP2.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.80
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'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-ol?
The IUPAC name of (4E)-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-ol (CID 12986386) is (4E)-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-ol.
What is the SMILES notation for (4E)-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-ol?
The canonical SMILES for (4E)-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-ol is C=C(C)C(O)/C=C/CCCOC1CCCCO1.
What is the InChIKey of (4E)-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-ol?
The InChIKey is SDSFETZMERKCFL-XBXARRHUSA-N. The full InChI is InChI=1S/C14H24O3/c1-12(2)13(15)8-4-3-6-10-16-14-9-5-7-11-17-14/h4,8,13-15H,1,3,5-7,9-11H2,2H3/b8-4+.
What are the key properties of (4E)-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-ol?
(4E)-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-ol has a molecular weight of 240.34 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-ol is sourced from PubChem (CID 12986386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).