ethane;(2E,6E)-2,5,6-trimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol

C20H40O3 — CID 142252414

IUPACethane;(2E,6E)-2,5,6-trimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol
SMILESC/C(=C\CC(C)/C(C)=C/COC1CCCCO1)CO.CC.CC
InChIInChI=1S/C16H28O3.2C2H6/c1-13(12-17)7-8-14(2)15(3)9-11-19-16-6-4-5-10-18-16;2*1-2/h7,9,14,16-17H,4-6,8,10-12H2,1-3H3;2*1-2H3/b13-7+,15-9+;;
InChIKeyHFXUQMIRROMCLR-DCEOOUNXSA-N
MW328.54 g/mol
LogP5.49
Rot. Bonds7

About ethane;(2E,6E)-2,5,6-trimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol

ethane;(2E,6E)-2,5,6-trimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol (PubChem CID 142252414) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is ethane;(2E,6E)-2,5,6-trimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol.

Molecular Properties

Compound Nameethane;(2E,6E)-2,5,6-trimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol
PubChem CID142252414
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Nameethane;(2E,6E)-2,5,6-trimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol
SMILESC/C(=C\CC(C)/C(C)=C/COC1CCCCO1)CO.CC.CC
InChIInChI=1S/C16H28O3.2C2H6/c1-13(12-17)7-8-14(2)15(3)9-11-19-16-6-4-5-10-18-16;2*1-2/h7,9,14,16-17H,4-6,8,10-12H2,1-3H3;2*1-2H3/b13-7+,15-9+;;
InChIKeyHFXUQMIRROMCLR-DCEOOUNXSA-N
XLogP5.49
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E,6E)-2,5,6-trimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol?
The IUPAC name of ethane;(2E,6E)-2,5,6-trimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol (CID 142252414) is ethane;(2E,6E)-2,5,6-trimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol.
What is the SMILES notation for ethane;(2E,6E)-2,5,6-trimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol?
The canonical SMILES for ethane;(2E,6E)-2,5,6-trimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol is C/C(=C\CC(C)/C(C)=C/COC1CCCCO1)CO.CC.CC.
What is the InChIKey of ethane;(2E,6E)-2,5,6-trimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol?
The InChIKey is HFXUQMIRROMCLR-DCEOOUNXSA-N. The full InChI is InChI=1S/C16H28O3.2C2H6/c1-13(12-17)7-8-14(2)15(3)9-11-19-16-6-4-5-10-18-16;2*1-2/h7,9,14,16-17H,4-6,8,10-12H2,1-3H3;2*1-2H3/b13-7+,15-9+;;.
What are the key properties of ethane;(2E,6E)-2,5,6-trimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol?
ethane;(2E,6E)-2,5,6-trimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol has a molecular weight of 328.54 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,6E)-2,5,6-trimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol is sourced from PubChem (CID 142252414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).