[3,7-dimethyl-4-(oxan-2-yloxy)oct-6-enyl] acetate

C17H30O4 — CID 23341446

IUPAC[3,7-dimethyl-4-(oxan-2-yloxy)oct-6-enyl] acetate
SMILESCC(=O)OCCC(C)C(CC=C(C)C)OC1CCCCO1
InChIInChI=1S/C17H30O4/c1-13(2)8-9-16(14(3)10-12-19-15(4)18)21-17-7-5-6-11-20-17/h8,14,16-17H,5-7,9-12H2,1-4H3
InChIKeyHXCRXYJCXSANIC-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.84
Rot. Bonds8

About [3,7-dimethyl-4-(oxan-2-yloxy)oct-6-enyl] acetate

[3,7-dimethyl-4-(oxan-2-yloxy)oct-6-enyl] acetate (PubChem CID 23341446) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is [3,7-dimethyl-4-(oxan-2-yloxy)oct-6-enyl] acetate.

Molecular Properties

Compound Name[3,7-dimethyl-4-(oxan-2-yloxy)oct-6-enyl] acetate
PubChem CID23341446
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name[3,7-dimethyl-4-(oxan-2-yloxy)oct-6-enyl] acetate
SMILESCC(=O)OCCC(C)C(CC=C(C)C)OC1CCCCO1
InChIInChI=1S/C17H30O4/c1-13(2)8-9-16(14(3)10-12-19-15(4)18)21-17-7-5-6-11-20-17/h8,14,16-17H,5-7,9-12H2,1-4H3
InChIKeyHXCRXYJCXSANIC-UHFFFAOYSA-N
XLogP3.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [3,7-dimethyl-4-(oxan-2-yloxy)oct-6-enyl] acetate?
The IUPAC name of [3,7-dimethyl-4-(oxan-2-yloxy)oct-6-enyl] acetate (CID 23341446) is [3,7-dimethyl-4-(oxan-2-yloxy)oct-6-enyl] acetate.
What is the SMILES notation for [3,7-dimethyl-4-(oxan-2-yloxy)oct-6-enyl] acetate?
The canonical SMILES for [3,7-dimethyl-4-(oxan-2-yloxy)oct-6-enyl] acetate is CC(=O)OCCC(C)C(CC=C(C)C)OC1CCCCO1.
What is the InChIKey of [3,7-dimethyl-4-(oxan-2-yloxy)oct-6-enyl] acetate?
The InChIKey is HXCRXYJCXSANIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-13(2)8-9-16(14(3)10-12-19-15(4)18)21-17-7-5-6-11-20-17/h8,14,16-17H,5-7,9-12H2,1-4H3.
What are the key properties of [3,7-dimethyl-4-(oxan-2-yloxy)oct-6-enyl] acetate?
[3,7-dimethyl-4-(oxan-2-yloxy)oct-6-enyl] acetate has a molecular weight of 298.42 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-dimethyl-4-(oxan-2-yloxy)oct-6-enyl] acetate is sourced from PubChem (CID 23341446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).