6-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-6-oxohexanoic acid;cyclopropane

C15H22O8 — CID 67733437

IUPAC6-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-6-oxohexanoic acid;cyclopropane
SMILESC1CC1.O=C(O)/C=C/C(=O)OCCOC(=O)CCCCC(=O)O
InChIInChI=1S/C12H16O8.C3H6/c13-9(14)3-1-2-4-11(17)19-7-8-20-12(18)6-5-10(15)16;1-2-3-1/h5-6H,1-4,7-8H2,(H,13,14)(H,15,16);1-3H2/b6-5+;
InChIKeyLUOYBFIAIGRSQV-IPZCTEOASA-N
MW330.33 g/mol
LogP1.53
Rot. Bonds10

About 6-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-6-oxohexanoic acid;cyclopropane

6-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-6-oxohexanoic acid;cyclopropane (PubChem CID 67733437) has the molecular formula C15H22O8 and a molecular weight of 330.33 g/mol. Its IUPAC name is 6-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-6-oxohexanoic acid;cyclopropane.

Molecular Properties

Compound Name6-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-6-oxohexanoic acid;cyclopropane
PubChem CID67733437
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Name6-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-6-oxohexanoic acid;cyclopropane
SMILESC1CC1.O=C(O)/C=C/C(=O)OCCOC(=O)CCCCC(=O)O
InChIInChI=1S/C12H16O8.C3H6/c13-9(14)3-1-2-4-11(17)19-7-8-20-12(18)6-5-10(15)16;1-2-3-1/h5-6H,1-4,7-8H2,(H,13,14)(H,15,16);1-3H2/b6-5+;
InChIKeyLUOYBFIAIGRSQV-IPZCTEOASA-N
XLogP1.53
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-but-2-enoyloxybutoxy)-5-oxopentanoic acid
CID 160682470
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
6-[2-[2-(5-carboxypentanoyloxy)ethoxy]ethoxy]-6-oxohexanoic acid
CID 88544057
6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507
calcium;7-(4-but-2-enoyloxybutoxy)-7-oxoheptanoic acid;hydride
CID 174879871
(Z)-but-2-enedioic acid;hexanedioic acid
CID 87949231
18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649
5-[6-(4-carboxybutanoyloxy)hexoxy]-5-oxopentanoic acid
CID 18380135
butanedioic acid;bis(but-2-enedioic acid);hexanedioic acid
CID 172744714
14-(2-methoxyethoxy)-14-oxotetradecanoic acid
CID 174560231
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
magnesium;sodium;hydride;octadecanoic acid;4-octadecoxy-4-oxobut-2-enoic acid
CID 173015394

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-6-oxohexanoic acid;cyclopropane?
The IUPAC name of 6-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-6-oxohexanoic acid;cyclopropane (CID 67733437) is 6-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-6-oxohexanoic acid;cyclopropane.
What is the SMILES notation for 6-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-6-oxohexanoic acid;cyclopropane?
The canonical SMILES for 6-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-6-oxohexanoic acid;cyclopropane is C1CC1.O=C(O)/C=C/C(=O)OCCOC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-6-oxohexanoic acid;cyclopropane?
The InChIKey is LUOYBFIAIGRSQV-IPZCTEOASA-N. The full InChI is InChI=1S/C12H16O8.C3H6/c13-9(14)3-1-2-4-11(17)19-7-8-20-12(18)6-5-10(15)16;1-2-3-1/h5-6H,1-4,7-8H2,(H,13,14)(H,15,16);1-3H2/b6-5+;.
What are the key properties of 6-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-6-oxohexanoic acid;cyclopropane?
6-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-6-oxohexanoic acid;cyclopropane has a molecular weight of 330.33 g/mol, XLogP of 1.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-6-oxohexanoic acid;cyclopropane is sourced from PubChem (CID 67733437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).