(Z)-6-ethyl-5-methoxy-2-methyloct-4-en-3-one

C12H22O2 — CID 131982508

IUPAC(Z)-6-ethyl-5-methoxy-2-methyloct-4-en-3-one
SMILESCCC(CC)/C(=C/C(=O)C(C)C)OC
InChIInChI=1S/C12H22O2/c1-6-10(7-2)12(14-5)8-11(13)9(3)4/h8-10H,6-7H2,1-5H3/b12-8-
InChIKeyYJDPMTUTPFIDHM-WQLSENKSSA-N
MW198.31 g/mol
LogP3.18
Rot. Bonds6

About (Z)-6-ethyl-5-methoxy-2-methyloct-4-en-3-one

(Z)-6-ethyl-5-methoxy-2-methyloct-4-en-3-one (PubChem CID 131982508) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (Z)-6-ethyl-5-methoxy-2-methyloct-4-en-3-one.

Molecular Properties

Compound Name(Z)-6-ethyl-5-methoxy-2-methyloct-4-en-3-one
PubChem CID131982508
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(Z)-6-ethyl-5-methoxy-2-methyloct-4-en-3-one
SMILESCCC(CC)/C(=C/C(=O)C(C)C)OC
InChIInChI=1S/C12H22O2/c1-6-10(7-2)12(14-5)8-11(13)9(3)4/h8-10H,6-7H2,1-5H3/b12-8-
InChIKeyYJDPMTUTPFIDHM-WQLSENKSSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-ethyl-5-methoxy-2-methyloct-4-en-3-one?
The IUPAC name of (Z)-6-ethyl-5-methoxy-2-methyloct-4-en-3-one (CID 131982508) is (Z)-6-ethyl-5-methoxy-2-methyloct-4-en-3-one.
What is the SMILES notation for (Z)-6-ethyl-5-methoxy-2-methyloct-4-en-3-one?
The canonical SMILES for (Z)-6-ethyl-5-methoxy-2-methyloct-4-en-3-one is CCC(CC)/C(=C/C(=O)C(C)C)OC.
What is the InChIKey of (Z)-6-ethyl-5-methoxy-2-methyloct-4-en-3-one?
The InChIKey is YJDPMTUTPFIDHM-WQLSENKSSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-10(7-2)12(14-5)8-11(13)9(3)4/h8-10H,6-7H2,1-5H3/b12-8-.
What are the key properties of (Z)-6-ethyl-5-methoxy-2-methyloct-4-en-3-one?
(Z)-6-ethyl-5-methoxy-2-methyloct-4-en-3-one has a molecular weight of 198.31 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-ethyl-5-methoxy-2-methyloct-4-en-3-one is sourced from PubChem (CID 131982508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).