2-[(2-propan-2-yl-1,3-dioxan-5-yl)methyl]propanedioic acid

C11H18O6 — CID 57230487

IUPAC2-[(2-propan-2-yl-1,3-dioxan-5-yl)methyl]propanedioic acid
SMILESCC(C)C1OCC(CC(C(=O)O)C(=O)O)CO1
InChIInChI=1S/C11H18O6/c1-6(2)11-16-4-7(5-17-11)3-8(9(12)13)10(14)15/h6-8,11H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyBTGJRKCNQUZXGX-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.81
Rot. Bonds5

About 2-[(2-propan-2-yl-1,3-dioxan-5-yl)methyl]propanedioic acid

2-[(2-propan-2-yl-1,3-dioxan-5-yl)methyl]propanedioic acid (PubChem CID 57230487) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-[(2-propan-2-yl-1,3-dioxan-5-yl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2-propan-2-yl-1,3-dioxan-5-yl)methyl]propanedioic acid
PubChem CID57230487
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name2-[(2-propan-2-yl-1,3-dioxan-5-yl)methyl]propanedioic acid
SMILESCC(C)C1OCC(CC(C(=O)O)C(=O)O)CO1
InChIInChI=1S/C11H18O6/c1-6(2)11-16-4-7(5-17-11)3-8(9(12)13)10(14)15/h6-8,11H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyBTGJRKCNQUZXGX-UHFFFAOYSA-N
XLogP0.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl (3,3-dimethoxypropyl)propanedioate
CID 13379916
2-[2-(1,3-Dioxolan-2-yl)ethyl]propanedioic acid
CID 11344726
Methyl 2-[(4s,5s)-2,2,5-trimethyl-1,3-dioxan-4-yl]acetate
CID 129748575
(2S,3R,4R)-2,4-dimethyl-3-(oxan-2-yloxy)hexanoic acid
CID 162397394
2,2-Difluoro-4-methyl-3-(oxan-2-yloxy)pentanoic acid
CID 164746637
Diethyl 2-(3,3-diethoxypropyl)propanedioate
CID 325836
methyl (2R)-2-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoate
CID 14586779
(2S)-2-methyl-3-(oxan-2-yloxy)propanoic acid
CID 15386396
2-[4-(Oxan-2-yloxy)butyl]propanedioic acid
CID 19088339
Diethyl (3,3-dimethoxypropyl)propanedioate
CID 19350827
2-[3-(2-Methoxypropan-2-yloxy)propyl]propanedioic acid
CID 19765130
2-Methyl-3-(oxan-2-yloxy)propanoic acid
CID 19822989

Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-yl-1,3-dioxan-5-yl)methyl]propanedioic acid?
The IUPAC name of 2-[(2-propan-2-yl-1,3-dioxan-5-yl)methyl]propanedioic acid (CID 57230487) is 2-[(2-propan-2-yl-1,3-dioxan-5-yl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(2-propan-2-yl-1,3-dioxan-5-yl)methyl]propanedioic acid?
The canonical SMILES for 2-[(2-propan-2-yl-1,3-dioxan-5-yl)methyl]propanedioic acid is CC(C)C1OCC(CC(C(=O)O)C(=O)O)CO1.
What is the InChIKey of 2-[(2-propan-2-yl-1,3-dioxan-5-yl)methyl]propanedioic acid?
The InChIKey is BTGJRKCNQUZXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-6(2)11-16-4-7(5-17-11)3-8(9(12)13)10(14)15/h6-8,11H,3-5H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(2-propan-2-yl-1,3-dioxan-5-yl)methyl]propanedioic acid?
2-[(2-propan-2-yl-1,3-dioxan-5-yl)methyl]propanedioic acid has a molecular weight of 246.26 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-yl-1,3-dioxan-5-yl)methyl]propanedioic acid is sourced from PubChem (CID 57230487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).