2-[(3S,4R)-6-butyl-4,6-diethyldioxan-3-yl]acetic acid

C14H26O4 — CID 10264495

IUPAC2-[(3S,4R)-6-butyl-4,6-diethyldioxan-3-yl]acetic acid
SMILESCCCCC1(CC)C[C@@H](CC)[C@H](CC(=O)O)OO1
InChIInChI=1S/C14H26O4/c1-4-7-8-14(6-3)10-11(5-2)12(17-18-14)9-13(15)16/h11-12H,4-10H2,1-3H3,(H,15,16)/t11-,12+,14?/m1/s1
InChIKeyXVBNSADIMCHWSG-RJTITELWSA-N
MW258.36 g/mol
LogP3.55
Rot. Bonds7

About 2-[(3S,4R)-6-butyl-4,6-diethyldioxan-3-yl]acetic acid

2-[(3S,4R)-6-butyl-4,6-diethyldioxan-3-yl]acetic acid (PubChem CID 10264495) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[(3S,4R)-6-butyl-4,6-diethyldioxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-6-butyl-4,6-diethyldioxan-3-yl]acetic acid
PubChem CID10264495
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name2-[(3S,4R)-6-butyl-4,6-diethyldioxan-3-yl]acetic acid
SMILESCCCCC1(CC)C[C@@H](CC)[C@H](CC(=O)O)OO1
InChIInChI=1S/C14H26O4/c1-4-7-8-14(6-3)10-11(5-2)12(17-18-14)9-13(15)16/h11-12H,4-10H2,1-3H3,(H,15,16)/t11-,12+,14?/m1/s1
InChIKeyXVBNSADIMCHWSG-RJTITELWSA-N
XLogP3.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-6-butyl-4,6-diethyldioxan-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4R)-6-butyl-4,6-diethyldioxan-3-yl]acetic acid (CID 10264495) is 2-[(3S,4R)-6-butyl-4,6-diethyldioxan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4R)-6-butyl-4,6-diethyldioxan-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4R)-6-butyl-4,6-diethyldioxan-3-yl]acetic acid is CCCCC1(CC)C[C@@H](CC)[C@H](CC(=O)O)OO1.
What is the InChIKey of 2-[(3S,4R)-6-butyl-4,6-diethyldioxan-3-yl]acetic acid?
The InChIKey is XVBNSADIMCHWSG-RJTITELWSA-N. The full InChI is InChI=1S/C14H26O4/c1-4-7-8-14(6-3)10-11(5-2)12(17-18-14)9-13(15)16/h11-12H,4-10H2,1-3H3,(H,15,16)/t11-,12+,14?/m1/s1.
What are the key properties of 2-[(3S,4R)-6-butyl-4,6-diethyldioxan-3-yl]acetic acid?
2-[(3S,4R)-6-butyl-4,6-diethyldioxan-3-yl]acetic acid has a molecular weight of 258.36 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-6-butyl-4,6-diethyldioxan-3-yl]acetic acid is sourced from PubChem (CID 10264495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).