2-[2-(4-methyl-5-oxohexyl)-1,3-dioxolan-2-yl]acetic acid

C12H20O5 — CID 135038624

IUPAC2-[2-(4-methyl-5-oxohexyl)-1,3-dioxolan-2-yl]acetic acid
SMILESCC(=O)C(C)CCCC1(CC(=O)O)OCCO1
InChIInChI=1S/C12H20O5/c1-9(10(2)13)4-3-5-12(8-11(14)15)16-6-7-17-12/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyQPDYANXPCVAHLP-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.60
Rot. Bonds7

About 2-[2-(4-methyl-5-oxohexyl)-1,3-dioxolan-2-yl]acetic acid

2-[2-(4-methyl-5-oxohexyl)-1,3-dioxolan-2-yl]acetic acid (PubChem CID 135038624) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[2-(4-methyl-5-oxohexyl)-1,3-dioxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methyl-5-oxohexyl)-1,3-dioxolan-2-yl]acetic acid
PubChem CID135038624
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name2-[2-(4-methyl-5-oxohexyl)-1,3-dioxolan-2-yl]acetic acid
SMILESCC(=O)C(C)CCCC1(CC(=O)O)OCCO1
InChIInChI=1S/C12H20O5/c1-9(10(2)13)4-3-5-12(8-11(14)15)16-6-7-17-12/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyQPDYANXPCVAHLP-UHFFFAOYSA-N
XLogP1.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-((2R,5S)-5-((2S)-2-Hydroxybutyl)oxolan-2-YL)propanoic acid
CID 11053074
1,4-Dioxaspiro[4.5]decane-6-carboxylic acid
CID 322629
2,3-Dihydroxypropyl 2-[5-(2-oxopropyl)oxolan-2-yl]propanoate
CID 44715247
Nonactic acid
CID 12313435
Trihomononactic acid
CID 11276607
(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxypropyl]oxolan-2-yl]propanoic acid
CID 11805769
1,3-Dioxolane-2-acetic acid, 2-methyl-alpha-pentyl-, ethyl ester
CID 175122
Homononactinic acid
CID 12310478
(2R,3S,5S)-2-(2-carboxyethyl)-5-propyloxolane-3-carboxylic acid
CID 137659823
(-)-Nonactic acid
CID 11095678
Methyl 2-[5-(2-hydroxybutyl)tetrahydro-2-furanyl]propanoate
CID 14167519
(+)-Ethyl homononactate
CID 139583994

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-5-oxohexyl)-1,3-dioxolan-2-yl]acetic acid?
The IUPAC name of 2-[2-(4-methyl-5-oxohexyl)-1,3-dioxolan-2-yl]acetic acid (CID 135038624) is 2-[2-(4-methyl-5-oxohexyl)-1,3-dioxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-methyl-5-oxohexyl)-1,3-dioxolan-2-yl]acetic acid?
The canonical SMILES for 2-[2-(4-methyl-5-oxohexyl)-1,3-dioxolan-2-yl]acetic acid is CC(=O)C(C)CCCC1(CC(=O)O)OCCO1.
What is the InChIKey of 2-[2-(4-methyl-5-oxohexyl)-1,3-dioxolan-2-yl]acetic acid?
The InChIKey is QPDYANXPCVAHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-9(10(2)13)4-3-5-12(8-11(14)15)16-6-7-17-12/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[2-(4-methyl-5-oxohexyl)-1,3-dioxolan-2-yl]acetic acid?
2-[2-(4-methyl-5-oxohexyl)-1,3-dioxolan-2-yl]acetic acid has a molecular weight of 244.29 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-5-oxohexyl)-1,3-dioxolan-2-yl]acetic acid is sourced from PubChem (CID 135038624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).