2-(3-methylpentan-3-yl)-2-[2-(oxan-2-yloxy)ethyl]propanedioic acid

C16H28O6 — CID 70573615

IUPAC2-(3-methylpentan-3-yl)-2-[2-(oxan-2-yloxy)ethyl]propanedioic acid
SMILESCCC(C)(CC)C(CCOC1CCCCO1)(C(=O)O)C(=O)O
InChIInChI=1S/C16H28O6/c1-4-15(3,5-2)16(13(17)18,14(19)20)9-11-22-12-8-6-7-10-21-12/h12H,4-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyATTLXCOBEDMOOO-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.90
Rot. Bonds9

About 2-(3-methylpentan-3-yl)-2-[2-(oxan-2-yloxy)ethyl]propanedioic acid

2-(3-methylpentan-3-yl)-2-[2-(oxan-2-yloxy)ethyl]propanedioic acid (PubChem CID 70573615) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is 2-(3-methylpentan-3-yl)-2-[2-(oxan-2-yloxy)ethyl]propanedioic acid.

Molecular Properties

Compound Name2-(3-methylpentan-3-yl)-2-[2-(oxan-2-yloxy)ethyl]propanedioic acid
PubChem CID70573615
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name2-(3-methylpentan-3-yl)-2-[2-(oxan-2-yloxy)ethyl]propanedioic acid
SMILESCCC(C)(CC)C(CCOC1CCCCO1)(C(=O)O)C(=O)O
InChIInChI=1S/C16H28O6/c1-4-15(3,5-2)16(13(17)18,14(19)20)9-11-22-12-8-6-7-10-21-12/h12H,4-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyATTLXCOBEDMOOO-UHFFFAOYSA-N
XLogP2.90
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.90
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

2,2-difluoro-4-(oxan-2-yloxy)butanoic acid
CID 115034304
2-methyl-6-(oxan-2-yloxy)hexan-2-ol
CID 10727469
2-[2-(oxan-2-yloxy)ethylsulfanyl]acetic acid
CID 61369469
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
2-(4,4-dimethylpentoxy)oxane
CID 59628221
14-(oxan-2-yloxy)tetradecanoic acid
CID 54500619
ethane;2-(oxan-2-yloxy)ethanol
CID 143259213
2-(oxan-2-yloxy)ethyl propaneperoxoate
CID 91031112
2-(oxan-2-yloxy)ethyl carbamate
CID 22442425
13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277
2,2,4-trimethyl-4-(oxan-2-yloxy)pentanoic acid
CID 167254183
2-amino-6-(oxan-2-yloxy)hexanoic acid
CID 146471509

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpentan-3-yl)-2-[2-(oxan-2-yloxy)ethyl]propanedioic acid?
The IUPAC name of 2-(3-methylpentan-3-yl)-2-[2-(oxan-2-yloxy)ethyl]propanedioic acid (CID 70573615) is 2-(3-methylpentan-3-yl)-2-[2-(oxan-2-yloxy)ethyl]propanedioic acid.
What is the SMILES notation for 2-(3-methylpentan-3-yl)-2-[2-(oxan-2-yloxy)ethyl]propanedioic acid?
The canonical SMILES for 2-(3-methylpentan-3-yl)-2-[2-(oxan-2-yloxy)ethyl]propanedioic acid is CCC(C)(CC)C(CCOC1CCCCO1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-(3-methylpentan-3-yl)-2-[2-(oxan-2-yloxy)ethyl]propanedioic acid?
The InChIKey is ATTLXCOBEDMOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-4-15(3,5-2)16(13(17)18,14(19)20)9-11-22-12-8-6-7-10-21-12/h12H,4-11H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-(3-methylpentan-3-yl)-2-[2-(oxan-2-yloxy)ethyl]propanedioic acid?
2-(3-methylpentan-3-yl)-2-[2-(oxan-2-yloxy)ethyl]propanedioic acid has a molecular weight of 316.39 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpentan-3-yl)-2-[2-(oxan-2-yloxy)ethyl]propanedioic acid is sourced from PubChem (CID 70573615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).