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

C19H32O4 — CID 157454993

IUPAC6-methyl-7-[3-(2-methyl-5-oxohept-6-enoxy)propoxy]hept-1-en-3-one
SMILESC=CC(=O)CCC(C)COCCCOCC(C)CCC(=O)C=C
InChIInChI=1S/C19H32O4/c1-5-18(20)10-8-16(3)14-22-12-7-13-23-15-17(4)9-11-19(21)6-2/h5-6,16-17H,1-2,7-15H2,3-4H3
InChIKeyCELHSBMMPUWPEX-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.75
Rot. Bonds16

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

6-methyl-7-[3-(2-methyl-5-oxohept-6-enoxy)propoxy]hept-1-en-3-one (PubChem CID 157454993) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 6-methyl-7-[3-(2-methyl-5-oxohept-6-enoxy)propoxy]hept-1-en-3-one.

Molecular Properties

Compound Name6-methyl-7-[3-(2-methyl-5-oxohept-6-enoxy)propoxy]hept-1-en-3-one
PubChem CID157454993
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name6-methyl-7-[3-(2-methyl-5-oxohept-6-enoxy)propoxy]hept-1-en-3-one
SMILESC=CC(=O)CCC(C)COCCCOCC(C)CCC(=O)C=C
InChIInChI=1S/C19H32O4/c1-5-18(20)10-8-16(3)14-22-12-7-13-23-15-17(4)9-11-19(21)6-2/h5-6,16-17H,1-2,7-15H2,3-4H3
InChIKeyCELHSBMMPUWPEX-UHFFFAOYSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-Oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] propanoate
CID 124176788
6-[2-[1-(2-Methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hept-1-en-3-one
CID 147614987
7-Ethenoxy-4-methylhept-1-en-3-one
CID 152396656
[2-(Methoxymethyl)-5-oxohept-6-enyl] prop-2-enoate
CID 155086859
[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
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
6-Methyl-7-[2-[(2-methyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]hept-1-en-3-one
CID 157191808
6-Methyl-7-[2-[2-(2-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
CID 157454995
7-[3-(2,6-Dimethyl-5-oxohept-6-enoxy)propoxy]-2,6-dimethylhept-1-en-3-one
CID 157454997

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-[3-(2-methyl-5-oxohept-6-enoxy)propoxy]hept-1-en-3-one?
The IUPAC name of 6-methyl-7-[3-(2-methyl-5-oxohept-6-enoxy)propoxy]hept-1-en-3-one (CID 157454993) is 6-methyl-7-[3-(2-methyl-5-oxohept-6-enoxy)propoxy]hept-1-en-3-one.
What is the SMILES notation for 6-methyl-7-[3-(2-methyl-5-oxohept-6-enoxy)propoxy]hept-1-en-3-one?
The canonical SMILES for 6-methyl-7-[3-(2-methyl-5-oxohept-6-enoxy)propoxy]hept-1-en-3-one is C=CC(=O)CCC(C)COCCCOCC(C)CCC(=O)C=C.
What is the InChIKey of 6-methyl-7-[3-(2-methyl-5-oxohept-6-enoxy)propoxy]hept-1-en-3-one?
The InChIKey is CELHSBMMPUWPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-5-18(20)10-8-16(3)14-22-12-7-13-23-15-17(4)9-11-19(21)6-2/h5-6,16-17H,1-2,7-15H2,3-4H3.
What are the key properties of 6-methyl-7-[3-(2-methyl-5-oxohept-6-enoxy)propoxy]hept-1-en-3-one?
6-methyl-7-[3-(2-methyl-5-oxohept-6-enoxy)propoxy]hept-1-en-3-one has a molecular weight of 324.46 g/mol, XLogP of 3.75, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-[3-(2-methyl-5-oxohept-6-enoxy)propoxy]hept-1-en-3-one is sourced from PubChem (CID 157454993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).