[(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate

C16H26O4 — CID 118148188

IUPAC[(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)COC1CCCO1
InChIInChI=1S/C16H26O4/c1-13(9-11-18-15(3)17)6-4-7-14(2)12-20-16-8-5-10-19-16/h7,9,16H,4-6,8,10-12H2,1-3H3/b13-9+,14-7+
InChIKeyLQTPESPRZXKUIX-BTLVJFLNSA-N
MW282.38 g/mol
LogP3.38
Rot. Bonds8

About [(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate

[(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate (PubChem CID 118148188) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is [(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate
PubChem CID118148188
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name[(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)COC1CCCO1
InChIInChI=1S/C16H26O4/c1-13(9-11-18-15(3)17)6-4-7-14(2)12-20-16-8-5-10-19-16/h7,9,16H,4-6,8,10-12H2,1-3H3/b13-9+,14-7+
InChIKeyLQTPESPRZXKUIX-BTLVJFLNSA-N
XLogP3.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate
CID 11096364
[(2E,6Z)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] acetate
CID 10469860
(2Z,6Z)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol
CID 122523167
3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol
CID 67848539
2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
CID 54387343
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
3-methyl-4-(oxan-2-yloxy)but-2-en-1-ol
CID 71330033
[3-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
CID 90823584
2-[(E)-6-cyclopropylidene-3-methylhex-2-enoxy]oxane
CID 56851675
[(Z)-5-(1,3-dioxolan-2-yl)-3-methylpent-2-enyl] acetate
CID 10703831
2-[(E)-7-iodo-2-methylhept-2-enoxy]oxane
CID 10958679
[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate
CID 11246822

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate?
The IUPAC name of [(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate (CID 118148188) is [(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate.
What is the SMILES notation for [(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate?
The canonical SMILES for [(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate is CC(=O)OC/C=C(\C)CC/C=C(\C)COC1CCCO1.
What is the InChIKey of [(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate?
The InChIKey is LQTPESPRZXKUIX-BTLVJFLNSA-N. The full InChI is InChI=1S/C16H26O4/c1-13(9-11-18-15(3)17)6-4-7-14(2)12-20-16-8-5-10-19-16/h7,9,16H,4-6,8,10-12H2,1-3H3/b13-9+,14-7+.
What are the key properties of [(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate?
[(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate has a molecular weight of 282.38 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate is sourced from PubChem (CID 118148188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).