7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;2-prop-2-enoyloxyethyl prop-2-enoate

C26H40O9 — CID 161374025

IUPAC7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;2-prop-2-enoyloxyethyl prop-2-enoate
SMILESC=CC(=O)CCCCOCCOCCOCCCCC(=O)C=C.C=CC(=O)OCCOC(=O)C=C
InChIInChI=1S/C18H30O5.C8H10O4/c1-3-17(19)9-5-7-11-21-13-15-23-16-14-22-12-8-6-10-18(20)4-2;1-3-7(9)11-5-6-12-8(10)4-2/h3-4H,1-2,5-16H2;3-4H,1-2,5-6H2
InChIKeyVQVNTRIBTHUCFH-UHFFFAOYSA-N
MW496.60 g/mol
LogP3.33
Rot. Bonds23

About 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;2-prop-2-enoyloxyethyl prop-2-enoate

7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;2-prop-2-enoyloxyethyl prop-2-enoate (PubChem CID 161374025) has the molecular formula C26H40O9 and a molecular weight of 496.60 g/mol. Its IUPAC name is 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;2-prop-2-enoyloxyethyl prop-2-enoate.

Molecular Properties

Compound Name7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;2-prop-2-enoyloxyethyl prop-2-enoate
PubChem CID161374025
Molecular FormulaC26H40O9
Molecular Weight496.60 g/mol
Exact Mass496.27
IUPAC Name7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;2-prop-2-enoyloxyethyl prop-2-enoate
SMILESC=CC(=O)CCCCOCCOCCOCCCCC(=O)C=C.C=CC(=O)OCCOC(=O)C=C
InChIInChI=1S/C18H30O5.C8H10O4/c1-3-17(19)9-5-7-11-21-13-15-23-16-14-22-12-8-6-10-18(20)4-2;1-3-7(9)11-5-6-12-8(10)4-2/h3-4H,1-2,5-16H2;3-4H,1-2,5-6H2
InChIKeyVQVNTRIBTHUCFH-UHFFFAOYSA-N
XLogP3.33
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Bis[2-(acryloyloxy)ethyl] hexanedioate
CID 53896682
Oxydi(ethane-2,1-diyl) bis{6-[(prop-2-enoyl)oxy]hexanoate}
CID 58807582
5-Oxohept-6-enyl prop-2-enoate
CID 18737317
2-(6-Prop-2-enoyloxyhexanoyloxy)ethyl 6-prop-2-enoyloxyhexanoate
CID 57764766
[6-Oxo-6-(2-prop-2-enoyloxyethoxy)hexyl] 6-propanoyloxyhexanoate
CID 58351979
Bis[2-(2-prop-2-enoyloxyethoxy)ethyl] hexanedioate
CID 59346220
Bis(prop-2-enyl) hexanedioate;2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 88634919
[5-Oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 89324985
[6-Oxo-6-(2-prop-2-enoyloxyethoxy)hexyl] 6-(6-prop-2-enoyloxyhexanoyloxy)hexanoate
CID 141687614
[6-Oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexyl] 6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoate
CID 141687624
Bis(5-oxohept-6-enyl) oxalate
CID 142734070
[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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;2-prop-2-enoyloxyethyl prop-2-enoate?
The IUPAC name of 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;2-prop-2-enoyloxyethyl prop-2-enoate (CID 161374025) is 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;2-prop-2-enoyloxyethyl prop-2-enoate.
What is the SMILES notation for 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;2-prop-2-enoyloxyethyl prop-2-enoate?
The canonical SMILES for 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;2-prop-2-enoyloxyethyl prop-2-enoate is C=CC(=O)CCCCOCCOCCOCCCCC(=O)C=C.C=CC(=O)OCCOC(=O)C=C.
What is the InChIKey of 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;2-prop-2-enoyloxyethyl prop-2-enoate?
The InChIKey is VQVNTRIBTHUCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5.C8H10O4/c1-3-17(19)9-5-7-11-21-13-15-23-16-14-22-12-8-6-10-18(20)4-2;1-3-7(9)11-5-6-12-8(10)4-2/h3-4H,1-2,5-16H2;3-4H,1-2,5-6H2.
What are the key properties of 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;2-prop-2-enoyloxyethyl prop-2-enoate?
7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;2-prop-2-enoyloxyethyl prop-2-enoate has a molecular weight of 496.60 g/mol, XLogP of 3.33, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;2-prop-2-enoyloxyethyl prop-2-enoate is sourced from PubChem (CID 161374025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).