5-methyl-6-(2-methyl-4-oxohex-5-enoxy)hex-1-en-3-one

C14H22O3 — CID 159589816

IUPAC5-methyl-6-(2-methyl-4-oxohex-5-enoxy)hex-1-en-3-one
SMILESC=CC(=O)CC(C)COCC(C)CC(=O)C=C
InChIInChI=1S/C14H22O3/c1-5-13(15)7-11(3)9-17-10-12(4)8-14(16)6-2/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKeyMKCCGLAILZQQFG-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.57
Rot. Bonds10

About 5-methyl-6-(2-methyl-4-oxohex-5-enoxy)hex-1-en-3-one

5-methyl-6-(2-methyl-4-oxohex-5-enoxy)hex-1-en-3-one (PubChem CID 159589816) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-methyl-6-(2-methyl-4-oxohex-5-enoxy)hex-1-en-3-one.

Molecular Properties

Compound Name5-methyl-6-(2-methyl-4-oxohex-5-enoxy)hex-1-en-3-one
PubChem CID159589816
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name5-methyl-6-(2-methyl-4-oxohex-5-enoxy)hex-1-en-3-one
SMILESC=CC(=O)CC(C)COCC(C)CC(=O)C=C
InChIInChI=1S/C14H22O3/c1-5-13(15)7-11(3)9-17-10-12(4)8-14(16)6-2/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKeyMKCCGLAILZQQFG-UHFFFAOYSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Ethoxyhex-1-en-3-one
CID 20675034
4-(Ethoxymethyl)hex-1-en-3-one
CID 22992607
6-Ethoxy-2,4-dimethylhex-1-en-3-one
CID 22992628
6-Propoxyhex-1-en-3-one
CID 57272050
6-(4-Oxohex-5-enoxy)hex-1-en-3-one
CID 57316280
3-(2-Methoxyethyl)hex-5-en-2-one
CID 57553602
(2-Methyl-4-oxohex-5-enyl) formate
CID 58206478
6-Propan-2-yloxyhex-1-en-3-one
CID 58298916
4-Oxohex-5-enyl 2-methylpropanoate
CID 58298943
6-(3-Methoxypropoxy)hex-1-en-3-one
CID 58846844
4-(Methoxymethyl)hept-6-en-2-one
CID 59855038
1-(Oxan-4-yl)prop-2-en-1-one
CID 65574833

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(2-methyl-4-oxohex-5-enoxy)hex-1-en-3-one?
The IUPAC name of 5-methyl-6-(2-methyl-4-oxohex-5-enoxy)hex-1-en-3-one (CID 159589816) is 5-methyl-6-(2-methyl-4-oxohex-5-enoxy)hex-1-en-3-one.
What is the SMILES notation for 5-methyl-6-(2-methyl-4-oxohex-5-enoxy)hex-1-en-3-one?
The canonical SMILES for 5-methyl-6-(2-methyl-4-oxohex-5-enoxy)hex-1-en-3-one is C=CC(=O)CC(C)COCC(C)CC(=O)C=C.
What is the InChIKey of 5-methyl-6-(2-methyl-4-oxohex-5-enoxy)hex-1-en-3-one?
The InChIKey is MKCCGLAILZQQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-13(15)7-11(3)9-17-10-12(4)8-14(16)6-2/h5-6,11-12H,1-2,7-10H2,3-4H3.
What are the key properties of 5-methyl-6-(2-methyl-4-oxohex-5-enoxy)hex-1-en-3-one?
5-methyl-6-(2-methyl-4-oxohex-5-enoxy)hex-1-en-3-one has a molecular weight of 238.33 g/mol, XLogP of 2.57, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(2-methyl-4-oxohex-5-enoxy)hex-1-en-3-one is sourced from PubChem (CID 159589816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).