6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid

C18H30O6 — CID 155658741

IUPAC6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
SMILESC=C(C)C(=O)OCCCCCCCCOC(=O)CCCCC(=O)O
InChIInChI=1S/C18H30O6/c1-15(2)18(22)24-14-10-6-4-3-5-9-13-23-17(21)12-8-7-11-16(19)20/h1,3-14H2,2H3,(H,19,20)
InChIKeyPDIJIXLEDCHMDJ-UHFFFAOYSA-N
MW342.43 g/mol
LogP3.63
Rot. Bonds15

About 6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid

6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid (PubChem CID 155658741) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is 6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
PubChem CID155658741
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
SMILESC=C(C)C(=O)OCCCCCCCCOC(=O)CCCCC(=O)O
InChIInChI=1S/C18H30O6/c1-15(2)18(22)24-14-10-6-4-3-5-9-13-23-17(21)12-8-7-11-16(19)20/h1,3-14H2,2H3,(H,19,20)
InChIKeyPDIJIXLEDCHMDJ-UHFFFAOYSA-N
XLogP3.63
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
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

9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171
14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588
18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649
4-carboxybutyl-methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]azanium
CID 158601031
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301
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
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
2-(2-methylprop-2-enoyloxy)ethyl 8-hydroxyoctanoate
CID 141150360
6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoic acid
CID 88979296
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977

Frequently Asked Questions

What is the IUPAC name of 6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid?
The IUPAC name of 6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid (CID 155658741) is 6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid is C=C(C)C(=O)OCCCCCCCCOC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid?
The InChIKey is PDIJIXLEDCHMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-15(2)18(22)24-14-10-6-4-3-5-9-13-23-17(21)12-8-7-11-16(19)20/h1,3-14H2,2H3,(H,19,20).
What are the key properties of 6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid?
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid has a molecular weight of 342.43 g/mol, XLogP of 3.63, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid is sourced from PubChem (CID 155658741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).