2-methoxy-6-methyloctane;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one

C38H76O4 — CID 159247091

IUPAC2-methoxy-6-methyloctane;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one
SMILESCC/C(C)=C/CCC(C)=O.CCC(C)CC/C=C(\C)OC.CCC(C)CCCC(C)=O.CCC(C)CCCC(C)OC
InChIInChI=1S/C10H22O.C10H20O.C9H18O.C9H16O/c2*1-5-9(2)7-6-8-10(3)11-4;2*1-4-8(2)6-5-7-9(3)10/h9-10H,5-8H2,1-4H3;8-9H,5-7H2,1-4H3;8H,4-7H2,1-3H3;6H,4-5,7H2,1-3H3/b;10-8+;;8-6+
InChIKeyKUUXDCHWGHTMMU-BSXHVCEWSA-N
MW597.02 g/mol
LogP12.10
Rot. Bonds20

About 2-methoxy-6-methyloctane;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one

2-methoxy-6-methyloctane;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one (PubChem CID 159247091) has the molecular formula C38H76O4 and a molecular weight of 597.02 g/mol. Its IUPAC name is 2-methoxy-6-methyloctane;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one.

Molecular Properties

Compound Name2-methoxy-6-methyloctane;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one
PubChem CID159247091
Molecular FormulaC38H76O4
Molecular Weight597.02 g/mol
Exact Mass596.57
IUPAC Name2-methoxy-6-methyloctane;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one
SMILESCC/C(C)=C/CCC(C)=O.CCC(C)CC/C=C(\C)OC.CCC(C)CCCC(C)=O.CCC(C)CCCC(C)OC
InChIInChI=1S/C10H22O.C10H20O.C9H18O.C9H16O/c2*1-5-9(2)7-6-8-10(3)11-4;2*1-4-8(2)6-5-7-9(3)10/h9-10H,5-8H2,1-4H3;8-9H,5-7H2,1-4H3;8H,4-7H2,1-3H3;6H,4-5,7H2,1-3H3/b;10-8+;;8-6+
InChIKeyKUUXDCHWGHTMMU-BSXHVCEWSA-N
XLogP12.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.02
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-methyloctane;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one?
The IUPAC name of 2-methoxy-6-methyloctane;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one (CID 159247091) is 2-methoxy-6-methyloctane;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one.
What is the SMILES notation for 2-methoxy-6-methyloctane;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one?
The canonical SMILES for 2-methoxy-6-methyloctane;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one is CC/C(C)=C/CCC(C)=O.CCC(C)CC/C=C(\C)OC.CCC(C)CCCC(C)=O.CCC(C)CCCC(C)OC.
What is the InChIKey of 2-methoxy-6-methyloctane;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one?
The InChIKey is KUUXDCHWGHTMMU-BSXHVCEWSA-N. The full InChI is InChI=1S/C10H22O.C10H20O.C9H18O.C9H16O/c2*1-5-9(2)7-6-8-10(3)11-4;2*1-4-8(2)6-5-7-9(3)10/h9-10H,5-8H2,1-4H3;8-9H,5-7H2,1-4H3;8H,4-7H2,1-3H3;6H,4-5,7H2,1-3H3/b;10-8+;;8-6+.
What are the key properties of 2-methoxy-6-methyloctane;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one?
2-methoxy-6-methyloctane;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one has a molecular weight of 597.02 g/mol, XLogP of 12.10, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-methyloctane;(E)-2-methoxy-6-methyloct-2-ene;6-methyloctan-2-one;(E)-6-methyloct-5-en-2-one is sourced from PubChem (CID 159247091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).