6-[2-[1-(2-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hept-1-en-3-one

C19H32O5 — CID 147614987

IUPAC6-[2-[1-(2-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hept-1-en-3-one
SMILESC=CC(=O)CCC(C)OCCOC(C)COCC(C)CC(=O)C=C
InChIInChI=1S/C19H32O5/c1-6-18(20)9-8-16(4)23-10-11-24-17(5)14-22-13-15(3)12-19(21)7-2/h6-7,15-17H,1-2,8-14H2,3-5H3
InChIKeyGCSXOGMIFLVBPJ-UHFFFAOYSA-N
MW340.46 g/mol
LogP3.13
Rot. Bonds16

About 6-[2-[1-(2-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hept-1-en-3-one

6-[2-[1-(2-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hept-1-en-3-one (PubChem CID 147614987) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is 6-[2-[1-(2-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hept-1-en-3-one.

Molecular Properties

Compound Name6-[2-[1-(2-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hept-1-en-3-one
PubChem CID147614987
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name6-[2-[1-(2-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hept-1-en-3-one
SMILESC=CC(=O)CCC(C)OCCOC(C)COCC(C)CC(=O)C=C
InChIInChI=1S/C19H32O5/c1-6-18(20)9-8-16(4)23-10-11-24-17(5)14-22-13-15(3)12-19(21)7-2/h6-7,15-17H,1-2,8-14H2,3-5H3
InChIKeyGCSXOGMIFLVBPJ-UHFFFAOYSA-N
XLogP3.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

6-[2-[1-(4-Oxohex-5-enoxy)propan-2-yloxy]ethoxy]hex-1-en-3-one
CID 148152139
5-Methyl-6-[2-[1-(2-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hex-1-en-3-one
CID 152795552
6-(2-Methoxyethoxy)-5-methylhex-1-en-3-one
CID 158126506
6-[2-[2-(2-Methyl-4-oxohex-5-enoxy)propoxy]ethoxy]hept-1-en-3-one
CID 161464964
5-Methyl-6-[2-[2-(2-methyl-4-oxohex-5-enoxy)propoxy]ethoxy]hex-1-en-3-one
CID 162157141
6-(2-Methyl-4-oxohex-5-enoxy)hept-1-en-3-one
CID 167004882
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
7-[2,2-Dimethyl-3-(2-methyl-5-oxohept-6-enoxy)propoxy]-6-methylhept-1-en-3-one
CID 157454998
(5R)-5-methyl-6-propan-2-yloxyhex-1-en-3-one
CID 158792666

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(2-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hept-1-en-3-one?
The IUPAC name of 6-[2-[1-(2-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hept-1-en-3-one (CID 147614987) is 6-[2-[1-(2-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hept-1-en-3-one.
What is the SMILES notation for 6-[2-[1-(2-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hept-1-en-3-one?
The canonical SMILES for 6-[2-[1-(2-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hept-1-en-3-one is C=CC(=O)CCC(C)OCCOC(C)COCC(C)CC(=O)C=C.
What is the InChIKey of 6-[2-[1-(2-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hept-1-en-3-one?
The InChIKey is GCSXOGMIFLVBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O5/c1-6-18(20)9-8-16(4)23-10-11-24-17(5)14-22-13-15(3)12-19(21)7-2/h6-7,15-17H,1-2,8-14H2,3-5H3.
What are the key properties of 6-[2-[1-(2-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hept-1-en-3-one?
6-[2-[1-(2-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hept-1-en-3-one has a molecular weight of 340.46 g/mol, XLogP of 3.13, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-(2-methyl-4-oxohex-5-enoxy)propan-2-yloxy]ethoxy]hept-1-en-3-one is sourced from PubChem (CID 147614987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).