2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetic acid

C13H24O4 — CID 25059018

IUPAC2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetic acid
SMILESCCCCC[C@@H]1C[C@H](CC(=O)O)OC(C)(C)O1
InChIInChI=1S/C13H24O4/c1-4-5-6-7-10-8-11(9-12(14)15)17-13(2,3)16-10/h10-11H,4-9H2,1-3H3,(H,14,15)/t10-,11-/m1/s1
InChIKeyHHEPZZDLGLVPCH-GHMZBOCLSA-N
MW244.33 g/mol
LogP2.95
Rot. Bonds6

About 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetic acid

2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetic acid (PubChem CID 25059018) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetic acid
PubChem CID25059018
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetic acid
SMILESCCCCC[C@@H]1C[C@H](CC(=O)O)OC(C)(C)O1
InChIInChI=1S/C13H24O4/c1-4-5-6-7-10-8-11(9-12(14)15)17-13(2,3)16-10/h10-11H,4-9H2,1-3H3,(H,14,15)/t10-,11-/m1/s1
InChIKeyHHEPZZDLGLVPCH-GHMZBOCLSA-N
XLogP2.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 86289844
ZH8Pvv837L
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alpha-Carboxy-delta-nonalactone
CID 131751116

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetic acid (CID 25059018) is 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetic acid is CCCCC[C@@H]1C[C@H](CC(=O)O)OC(C)(C)O1.
What is the InChIKey of 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetic acid?
The InChIKey is HHEPZZDLGLVPCH-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H24O4/c1-4-5-6-7-10-8-11(9-12(14)15)17-13(2,3)16-10/h10-11H,4-9H2,1-3H3,(H,14,15)/t10-,11-/m1/s1.
What are the key properties of 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetic acid?
2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetic acid has a molecular weight of 244.33 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 25059018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).