2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanoic acid

C13H22O5 — CID 87827690

IUPAC2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanoic acid
SMILESCCCCC(C(=O)O)[C@H]1C[C@@H](C=O)OC(C)(C)O1
InChIInChI=1S/C13H22O5/c1-4-5-6-10(12(15)16)11-7-9(8-14)17-13(2,3)18-11/h8-11H,4-7H2,1-3H3,(H,15,16)/t9-,10?,11+/m0/s1
InChIKeyGFRMDGLHYVRWEZ-KHUXNXPUSA-N
MW258.31 g/mol
LogP1.99
Rot. Bonds6

About 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanoic acid

2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanoic acid (PubChem CID 87827690) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanoic acid.

Molecular Properties

Compound Name2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanoic acid
PubChem CID87827690
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanoic acid
SMILESCCCCC(C(=O)O)[C@H]1C[C@@H](C=O)OC(C)(C)O1
InChIInChI=1S/C13H22O5/c1-4-5-6-10(12(15)16)11-7-9(8-14)17-13(2,3)18-11/h8-11H,4-7H2,1-3H3,(H,15,16)/t9-,10?,11+/m0/s1
InChIKeyGFRMDGLHYVRWEZ-KHUXNXPUSA-N
XLogP1.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanoic acid?
The IUPAC name of 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanoic acid (CID 87827690) is 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanoic acid.
What is the SMILES notation for 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanoic acid?
The canonical SMILES for 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanoic acid is CCCCC(C(=O)O)[C@H]1C[C@@H](C=O)OC(C)(C)O1.
What is the InChIKey of 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanoic acid?
The InChIKey is GFRMDGLHYVRWEZ-KHUXNXPUSA-N. The full InChI is InChI=1S/C13H22O5/c1-4-5-6-10(12(15)16)11-7-9(8-14)17-13(2,3)18-11/h8-11H,4-7H2,1-3H3,(H,15,16)/t9-,10?,11+/m0/s1.
What are the key properties of 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanoic acid?
2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanoic acid has a molecular weight of 258.31 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]hexanoic acid is sourced from PubChem (CID 87827690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).