7-[2,2-dimethyl-3-(2-methyl-5-oxohept-6-enoxy)propoxy]-6-methylhept-1-en-3-one

C21H36O4 — CID 157454998

IUPAC7-[2,2-dimethyl-3-(2-methyl-5-oxohept-6-enoxy)propoxy]-6-methylhept-1-en-3-one
SMILESC=CC(=O)CCC(C)COCC(C)(C)COCC(C)CCC(=O)C=C
InChIInChI=1S/C21H36O4/c1-7-19(22)11-9-17(3)13-24-15-21(5,6)16-25-14-18(4)10-12-20(23)8-2/h7-8,17-18H,1-2,9-16H2,3-6H3
InChIKeyMRRBCMWSNXHQCC-UHFFFAOYSA-N
MW352.52 g/mol
LogP4.39
Rot. Bonds16

About 7-[2,2-dimethyl-3-(2-methyl-5-oxohept-6-enoxy)propoxy]-6-methylhept-1-en-3-one

7-[2,2-dimethyl-3-(2-methyl-5-oxohept-6-enoxy)propoxy]-6-methylhept-1-en-3-one (PubChem CID 157454998) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 7-[2,2-dimethyl-3-(2-methyl-5-oxohept-6-enoxy)propoxy]-6-methylhept-1-en-3-one.

Molecular Properties

Compound Name7-[2,2-dimethyl-3-(2-methyl-5-oxohept-6-enoxy)propoxy]-6-methylhept-1-en-3-one
PubChem CID157454998
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name7-[2,2-dimethyl-3-(2-methyl-5-oxohept-6-enoxy)propoxy]-6-methylhept-1-en-3-one
SMILESC=CC(=O)CCC(C)COCC(C)(C)COCC(C)CCC(=O)C=C
InChIInChI=1S/C21H36O4/c1-7-19(22)11-9-17(3)13-24-15-21(5,6)16-25-14-18(4)10-12-20(23)8-2/h7-8,17-18H,1-2,9-16H2,3-6H3
InChIKeyMRRBCMWSNXHQCC-UHFFFAOYSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.39
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-[1-(2-Methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hept-1-en-3-one
CID 147614987
[2-[[2-(Methoxymethyl)-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enoxy]methyl]-3-prop-2-enoyloxypropyl] propanoate
CID 155183349
[2-(3-Methylbutoxymethyl)-5-oxohept-6-enyl] prop-2-enoate
CID 156058016
6-[2-[2-(2-Methyl-4-oxohex-5-enoxy)propoxy]ethoxy]hept-1-en-3-one
CID 161464964
4-Methylhexyl prop-2-enoate;[5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 161790678
6-Methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one
CID 157191803
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
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 7-[2,2-dimethyl-3-(2-methyl-5-oxohept-6-enoxy)propoxy]-6-methylhept-1-en-3-one?
The IUPAC name of 7-[2,2-dimethyl-3-(2-methyl-5-oxohept-6-enoxy)propoxy]-6-methylhept-1-en-3-one (CID 157454998) is 7-[2,2-dimethyl-3-(2-methyl-5-oxohept-6-enoxy)propoxy]-6-methylhept-1-en-3-one.
What is the SMILES notation for 7-[2,2-dimethyl-3-(2-methyl-5-oxohept-6-enoxy)propoxy]-6-methylhept-1-en-3-one?
The canonical SMILES for 7-[2,2-dimethyl-3-(2-methyl-5-oxohept-6-enoxy)propoxy]-6-methylhept-1-en-3-one is C=CC(=O)CCC(C)COCC(C)(C)COCC(C)CCC(=O)C=C.
What is the InChIKey of 7-[2,2-dimethyl-3-(2-methyl-5-oxohept-6-enoxy)propoxy]-6-methylhept-1-en-3-one?
The InChIKey is MRRBCMWSNXHQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-7-19(22)11-9-17(3)13-24-15-21(5,6)16-25-14-18(4)10-12-20(23)8-2/h7-8,17-18H,1-2,9-16H2,3-6H3.
What are the key properties of 7-[2,2-dimethyl-3-(2-methyl-5-oxohept-6-enoxy)propoxy]-6-methylhept-1-en-3-one?
7-[2,2-dimethyl-3-(2-methyl-5-oxohept-6-enoxy)propoxy]-6-methylhept-1-en-3-one has a molecular weight of 352.52 g/mol, XLogP of 4.39, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,2-dimethyl-3-(2-methyl-5-oxohept-6-enoxy)propoxy]-6-methylhept-1-en-3-one is sourced from PubChem (CID 157454998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).