12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid

C18H28O7 — CID 11089588

IUPAC12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid
SMILESCC1(C)OC(=O)C(C(=O)CCCCCCCCCCC(=O)O)C(=O)O1
InChIInChI=1S/C18H28O7/c1-18(2)24-16(22)15(17(23)25-18)13(19)11-9-7-5-3-4-6-8-10-12-14(20)21/h15H,3-12H2,1-2H3,(H,20,21)
InChIKeyTUGXCYLHZGUJTQ-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.99
Rot. Bonds12

About 12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid

12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid (PubChem CID 11089588) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is 12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid.

Molecular Properties

Compound Name12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid
PubChem CID11089588
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid
SMILESCC1(C)OC(=O)C(C(=O)CCCCCCCCCCC(=O)O)C(=O)O1
InChIInChI=1S/C18H28O7/c1-18(2)24-16(22)15(17(23)25-18)13(19)11-9-7-5-3-4-6-8-10-12-14(20)21/h15H,3-12H2,1-2H3,(H,20,21)
InChIKeyTUGXCYLHZGUJTQ-UHFFFAOYSA-N
XLogP2.99
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid with MolForge

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Related Compounds

4-(4-chlorophenoxy)butanoic acid;5-[4-(4-chlorophenoxy)butanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 157204289
2,2-dimethyl-5-(3-oxoundecanoyl)-1,3-dioxane-4,6-dione
CID 100935593
3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal
CID 142275191
5-[2-(4-iodophenyl)acetyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 175977222
methanol;tridecanedioic acid
CID 175511493
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033

Frequently Asked Questions

What is the IUPAC name of 12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid?
The IUPAC name of 12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid (CID 11089588) is 12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid.
What is the SMILES notation for 12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid?
The canonical SMILES for 12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid is CC1(C)OC(=O)C(C(=O)CCCCCCCCCCC(=O)O)C(=O)O1.
What is the InChIKey of 12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid?
The InChIKey is TUGXCYLHZGUJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O7/c1-18(2)24-16(22)15(17(23)25-18)13(19)11-9-7-5-3-4-6-8-10-12-14(20)21/h15H,3-12H2,1-2H3,(H,20,21).
What are the key properties of 12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid?
12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid has a molecular weight of 356.42 g/mol, XLogP of 2.99, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-12-oxododecanoic acid is sourced from PubChem (CID 11089588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).