12-oxo-12-(4-prop-2-enoyloxypentoxy)dodecanoic acid

C20H34O6 — CID 141499372

IUPAC12-oxo-12-(4-prop-2-enoyloxypentoxy)dodecanoic acid
SMILESC=CC(=O)OC(C)CCCOC(=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C20H34O6/c1-3-19(23)26-17(2)13-12-16-25-20(24)15-11-9-7-5-4-6-8-10-14-18(21)22/h3,17H,1,4-16H2,2H3,(H,21,22)
InChIKeyQWTDSUQPHXEURZ-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.41
Rot. Bonds17

About 12-oxo-12-(4-prop-2-enoyloxypentoxy)dodecanoic acid

12-oxo-12-(4-prop-2-enoyloxypentoxy)dodecanoic acid (PubChem CID 141499372) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is 12-oxo-12-(4-prop-2-enoyloxypentoxy)dodecanoic acid.

Molecular Properties

Compound Name12-oxo-12-(4-prop-2-enoyloxypentoxy)dodecanoic acid
PubChem CID141499372
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name12-oxo-12-(4-prop-2-enoyloxypentoxy)dodecanoic acid
SMILESC=CC(=O)OC(C)CCCOC(=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C20H34O6/c1-3-19(23)26-17(2)13-12-16-25-20(24)15-11-9-7-5-4-6-8-10-14-18(21)22/h3,17H,1,4-16H2,2H3,(H,21,22)
InChIKeyQWTDSUQPHXEURZ-UHFFFAOYSA-N
XLogP4.41
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.41
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

hexanedioic acid;3-prop-2-enoyloxybutyl prop-2-enoate
CID 157302822
12-(4-methylpentoxy)-12-oxododecanoic acid
CID 174676411
4-prop-2-enoyloxypentanoic acid
CID 87568780
5-[8-(16-hydroxyhexadecanoyloxy)octanoyloxy]hexanoic acid
CID 118438083
[3-oxo-3-(5-prop-2-enoyloxyhexoxy)propyl]phosphonic acid
CID 141274929
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
3-prop-2-enoyloxybutyl prop-2-enoate;5-prop-2-enoyloxypentyl prop-2-enoate
CID 162239045
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
4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid
CID 134236430
bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid
CID 174556774
8-(6-methylheptanoyloxy)octanoic acid
CID 56606331
10-(3-hydroxy-2-prop-2-enoyloxypropoxy)-10-oxodecanoic acid
CID 87074642

Frequently Asked Questions

What is the IUPAC name of 12-oxo-12-(4-prop-2-enoyloxypentoxy)dodecanoic acid?
The IUPAC name of 12-oxo-12-(4-prop-2-enoyloxypentoxy)dodecanoic acid (CID 141499372) is 12-oxo-12-(4-prop-2-enoyloxypentoxy)dodecanoic acid.
What is the SMILES notation for 12-oxo-12-(4-prop-2-enoyloxypentoxy)dodecanoic acid?
The canonical SMILES for 12-oxo-12-(4-prop-2-enoyloxypentoxy)dodecanoic acid is C=CC(=O)OC(C)CCCOC(=O)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-oxo-12-(4-prop-2-enoyloxypentoxy)dodecanoic acid?
The InChIKey is QWTDSUQPHXEURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O6/c1-3-19(23)26-17(2)13-12-16-25-20(24)15-11-9-7-5-4-6-8-10-14-18(21)22/h3,17H,1,4-16H2,2H3,(H,21,22).
What are the key properties of 12-oxo-12-(4-prop-2-enoyloxypentoxy)dodecanoic acid?
12-oxo-12-(4-prop-2-enoyloxypentoxy)dodecanoic acid has a molecular weight of 370.49 g/mol, XLogP of 4.41, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-12-(4-prop-2-enoyloxypentoxy)dodecanoic acid is sourced from PubChem (CID 141499372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).