(2S)-4-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]oxane

C14H22O — CID 138624051

IUPAC(2S)-4-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]oxane
SMILESC/C=C\C=C(/C=C\C)[C@@H]1CC(C)CCO1
InChIInChI=1S/C14H22O/c1-4-6-8-13(7-5-2)14-11-12(3)9-10-15-14/h4-8,12,14H,9-11H2,1-3H3/b6-4-,7-5-,13-8+/t12?,14-/m0/s1
InChIKeyIAIVKCQHOUGSHG-XKEOXZRYSA-N
MW206.33 g/mol
LogP3.88
Rot. Bonds3

About (2S)-4-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]oxane

(2S)-4-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]oxane (PubChem CID 138624051) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]oxane.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]oxane
PubChem CID138624051
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(2S)-4-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]oxane
SMILESC/C=C\C=C(/C=C\C)[C@@H]1CC(C)CCO1
InChIInChI=1S/C14H22O/c1-4-6-8-13(7-5-2)14-11-12(3)9-10-15-14/h4-8,12,14H,9-11H2,1-3H3/b6-4-,7-5-,13-8+/t12?,14-/m0/s1
InChIKeyIAIVKCQHOUGSHG-XKEOXZRYSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]oxane?
The IUPAC name of (2S)-4-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]oxane (CID 138624051) is (2S)-4-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]oxane.
What is the SMILES notation for (2S)-4-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]oxane?
The canonical SMILES for (2S)-4-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]oxane is C/C=C\C=C(/C=C\C)[C@@H]1CC(C)CCO1.
What is the InChIKey of (2S)-4-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]oxane?
The InChIKey is IAIVKCQHOUGSHG-XKEOXZRYSA-N. The full InChI is InChI=1S/C14H22O/c1-4-6-8-13(7-5-2)14-11-12(3)9-10-15-14/h4-8,12,14H,9-11H2,1-3H3/b6-4-,7-5-,13-8+/t12?,14-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]oxane?
(2S)-4-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]oxane has a molecular weight of 206.33 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]oxane is sourced from PubChem (CID 138624051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).