4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid

C30H44O16 — CID 159615656

IUPAC4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
SMILESC=CC(=O)OCCOC(=O)CCC(=O)O.C=CC(=O)OCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCC(=O)O
InChIInChI=1S/C21H32O10.C9H12O6/c1-2-18(24)30-15-16-31-20(26)10-6-4-7-13-28-19(25)9-5-3-8-14-29-21(27)12-11-17(22)23;1-2-8(12)14-5-6-15-9(13)4-3-7(10)11/h2H,1,3-16H2,(H,22,23);2H,1,3-6H2,(H,10,11)
InChIKeyMNGCZWBZSDETMA-UHFFFAOYSA-N
MW660.67 g/mol
LogP2.45
Rot. Bonds26

About 4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid

4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid (PubChem CID 159615656) has the molecular formula C30H44O16 and a molecular weight of 660.67 g/mol. Its IUPAC name is 4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
PubChem CID159615656
Molecular FormulaC30H44O16
Molecular Weight660.67 g/mol
Exact Mass660.26
IUPAC Name4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
SMILESC=CC(=O)OCCOC(=O)CCC(=O)O.C=CC(=O)OCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCC(=O)O
InChIInChI=1S/C21H32O10.C9H12O6/c1-2-18(24)30-15-16-31-20(26)10-6-4-7-13-28-19(25)9-5-3-8-14-29-21(27)12-11-17(22)23;1-2-8(12)14-5-6-15-9(13)4-3-7(10)11/h2H,1,3-16H2,(H,22,23);2H,1,3-6H2,(H,10,11)
InChIKeyMNGCZWBZSDETMA-UHFFFAOYSA-N
XLogP2.45
TPSA232.40 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.67
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid with MolForge

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Related Compounds

4-prop-2-enoyloxybutyl 6-hydroxyhexanoate
CID 141175225
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
CID 176640441
18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
2-prop-2-enoyloxyethyl 6-cyanatohexanoate
CID 129129909
2-prop-2-enoyloxyethyl 7-cyanatoheptanoate
CID 129107802
8-(4-ethenoxybutoxy)-8-oxooctanoic acid
CID 175367691
2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate
CID 58050817

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid?
The IUPAC name of 4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid (CID 159615656) is 4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid.
What is the SMILES notation for 4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid?
The canonical SMILES for 4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid is C=CC(=O)OCCOC(=O)CCC(=O)O.C=CC(=O)OCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid?
The InChIKey is MNGCZWBZSDETMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O10.C9H12O6/c1-2-18(24)30-15-16-31-20(26)10-6-4-7-13-28-19(25)9-5-3-8-14-29-21(27)12-11-17(22)23;1-2-8(12)14-5-6-15-9(13)4-3-7(10)11/h2H,1,3-16H2,(H,22,23);2H,1,3-6H2,(H,10,11).
What are the key properties of 4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid?
4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid has a molecular weight of 660.67 g/mol, XLogP of 2.45, 26 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid is sourced from PubChem (CID 159615656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).