3-ethyl-7-methoxy-7-methyloct-2-en-4-one

C12H22O2 — CID 103447279

IUPAC3-ethyl-7-methoxy-7-methyloct-2-en-4-one
SMILESCC=C(CC)C(=O)CCC(C)(C)OC
InChIInChI=1S/C12H22O2/c1-6-10(7-2)11(13)8-9-12(3,4)14-5/h6H,7-9H2,1-5H3
InChIKeyCPASRNHYYFBUIY-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.12
Rot. Bonds6

About 3-ethyl-7-methoxy-7-methyloct-2-en-4-one

3-ethyl-7-methoxy-7-methyloct-2-en-4-one (PubChem CID 103447279) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-ethyl-7-methoxy-7-methyloct-2-en-4-one.

Molecular Properties

Compound Name3-ethyl-7-methoxy-7-methyloct-2-en-4-one
PubChem CID103447279
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-ethyl-7-methoxy-7-methyloct-2-en-4-one
SMILESCC=C(CC)C(=O)CCC(C)(C)OC
InChIInChI=1S/C12H22O2/c1-6-10(7-2)11(13)8-9-12(3,4)14-5/h6H,7-9H2,1-5H3
InChIKeyCPASRNHYYFBUIY-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

R.g.Keto-II
CID 87442067
R.g.-Keto I
CID 23724691
R.g.-Keto III
CID 23724692
(6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26,30-undecaen-5-one
CID 87443186
(6E,8E,10E,12E,14E,16E,18E,22E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one
CID 87795540
2-Methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-5-one
CID 74089784
2,31-Dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-5,28-dione
CID 74089785
2-Methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26,30-undecaen-5-one
CID 162974434
2-Methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26,30-decaen-5-one
CID 163068044
2,31-Dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one
CID 162920425
(E)-10-methoxy-6,10-dimethylundec-5-en-2-one
CID 88821326
(6E,15E,17E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,15,17,26-tetraen-5-one
CID 165618958

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-methoxy-7-methyloct-2-en-4-one?
The IUPAC name of 3-ethyl-7-methoxy-7-methyloct-2-en-4-one (CID 103447279) is 3-ethyl-7-methoxy-7-methyloct-2-en-4-one.
What is the SMILES notation for 3-ethyl-7-methoxy-7-methyloct-2-en-4-one?
The canonical SMILES for 3-ethyl-7-methoxy-7-methyloct-2-en-4-one is CC=C(CC)C(=O)CCC(C)(C)OC.
What is the InChIKey of 3-ethyl-7-methoxy-7-methyloct-2-en-4-one?
The InChIKey is CPASRNHYYFBUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-10(7-2)11(13)8-9-12(3,4)14-5/h6H,7-9H2,1-5H3.
What are the key properties of 3-ethyl-7-methoxy-7-methyloct-2-en-4-one?
3-ethyl-7-methoxy-7-methyloct-2-en-4-one has a molecular weight of 198.31 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-methoxy-7-methyloct-2-en-4-one is sourced from PubChem (CID 103447279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).