6-methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one

C22H38O4 — CID 157191803

IUPAC6-methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one
SMILESC=CC(=O)CCC(C)COCC(C)(CC)COCC(C)CCC(=O)C=C
InChIInChI=1S/C22H38O4/c1-7-20(23)12-10-18(4)14-25-16-22(6,9-3)17-26-15-19(5)11-13-21(24)8-2/h7-8,18-19H,1-2,9-17H2,3-6H3
InChIKeyYJVFIOJDVZKSQZ-UHFFFAOYSA-N
MW366.54 g/mol
LogP4.78
Rot. Bonds17

About 6-methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one

6-methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one (PubChem CID 157191803) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 6-methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one.

Molecular Properties

Compound Name6-methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one
PubChem CID157191803
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name6-methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one
SMILESC=CC(=O)CCC(C)COCC(C)(CC)COCC(C)CCC(=O)C=C
InChIInChI=1S/C22H38O4/c1-7-20(23)12-10-18(4)14-25-16-22(6,9-3)17-26-15-19(5)11-13-21(24)8-2/h7-8,18-19H,1-2,9-17H2,3-6H3
InChIKeyYJVFIOJDVZKSQZ-UHFFFAOYSA-N
XLogP4.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[2,2-Bis(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one
CID 59769055
[2-[[2-(Methoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 155183333
[2-[[2-(Methoxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxypropyl] propanoate
CID 155183349
7-[2,2-Dimethyl-3-(2-methyl-5-oxohept-6-enoxy)propoxy]-6-methylhept-1-en-3-one;7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one;7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-ethylbutoxy]-2,6-dimethylhept-1-en-3-one;7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-methylbutoxy]-2,6-dimethylhept-1-en-3-one;7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)propoxy]-2,6-dimethylhept-1-en-3-one;7-[2-ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one;6-methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one;6-methyl-7-[3-(2-methyl-5-oxohept-6-enoxy)propoxy]hept-1-en-3-one
CID 159170654
4-Methylhexyl prop-2-enoate;[5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 161790678
7-[2-Ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one
CID 157191804
7-[3-(2,6-Dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one
CID 157191805
7-[2-[(2,6-Dimethyl-5-oxohept-6-enoxy)methyl]-2-methylbutoxy]-2,6-dimethylhept-1-en-3-one
CID 157191806
7-[2-[(2,6-Dimethyl-5-oxohept-6-enoxy)methyl]-2-ethylbutoxy]-2,6-dimethylhept-1-en-3-one
CID 157191807
6-Methyl-7-[2-[(2-methyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]hept-1-en-3-one
CID 157191808
6-Methyl-7-[3-(2-methyl-5-oxohept-6-enoxy)propoxy]hept-1-en-3-one
CID 157454993
6-Methyl-7-[2-[2-(2-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
CID 157454995

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one?
The IUPAC name of 6-methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one (CID 157191803) is 6-methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one.
What is the SMILES notation for 6-methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one?
The canonical SMILES for 6-methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one is C=CC(=O)CCC(C)COCC(C)(CC)COCC(C)CCC(=O)C=C.
What is the InChIKey of 6-methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one?
The InChIKey is YJVFIOJDVZKSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-7-20(23)12-10-18(4)14-25-16-22(6,9-3)17-26-15-19(5)11-13-21(24)8-2/h7-8,18-19H,1-2,9-17H2,3-6H3.
What are the key properties of 6-methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one?
6-methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one has a molecular weight of 366.54 g/mol, XLogP of 4.78, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one is sourced from PubChem (CID 157191803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).