3-methoxy-3-methyloct-7-en-4-one

C10H18O2 — CID 116746519

IUPAC3-methoxy-3-methyloct-7-en-4-one
SMILESC=CCCC(=O)C(C)(CC)OC
InChIInChI=1S/C10H18O2/c1-5-7-8-9(11)10(3,6-2)12-4/h5H,1,6-8H2,2-4H3
InChIKeyHXMPEQZGMVIGHN-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.34
Rot. Bonds6

About 3-methoxy-3-methyloct-7-en-4-one

3-methoxy-3-methyloct-7-en-4-one (PubChem CID 116746519) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-methoxy-3-methyloct-7-en-4-one.

Molecular Properties

Compound Name3-methoxy-3-methyloct-7-en-4-one
PubChem CID116746519
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-methoxy-3-methyloct-7-en-4-one
SMILESC=CCCC(=O)C(C)(CC)OC
InChIInChI=1S/C10H18O2/c1-5-7-8-9(11)10(3,6-2)12-4/h5H,1,6-8H2,2-4H3
InChIKeyHXMPEQZGMVIGHN-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methoxy-3-methyloct-7-en-4-one?
The IUPAC name of 3-methoxy-3-methyloct-7-en-4-one (CID 116746519) is 3-methoxy-3-methyloct-7-en-4-one.
What is the SMILES notation for 3-methoxy-3-methyloct-7-en-4-one?
The canonical SMILES for 3-methoxy-3-methyloct-7-en-4-one is C=CCCC(=O)C(C)(CC)OC.
What is the InChIKey of 3-methoxy-3-methyloct-7-en-4-one?
The InChIKey is HXMPEQZGMVIGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-7-8-9(11)10(3,6-2)12-4/h5H,1,6-8H2,2-4H3.
What are the key properties of 3-methoxy-3-methyloct-7-en-4-one?
3-methoxy-3-methyloct-7-en-4-one has a molecular weight of 170.25 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methyloct-7-en-4-one is sourced from PubChem (CID 116746519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).