4-(1,3-dioxan-2-yl)-2,2-dimethylhexanoic acid

C12H22O4 — CID 20705822

IUPAC4-(1,3-dioxan-2-yl)-2,2-dimethylhexanoic acid
SMILESCCC(CC(C)(C)C(=O)O)C1OCCCO1
InChIInChI=1S/C12H22O4/c1-4-9(8-12(2,3)11(13)14)10-15-6-5-7-16-10/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeyQKDVXAJAMSSILS-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.28
Rot. Bonds5

About 4-(1,3-dioxan-2-yl)-2,2-dimethylhexanoic acid

4-(1,3-dioxan-2-yl)-2,2-dimethylhexanoic acid (PubChem CID 20705822) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 4-(1,3-dioxan-2-yl)-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name4-(1,3-dioxan-2-yl)-2,2-dimethylhexanoic acid
PubChem CID20705822
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name4-(1,3-dioxan-2-yl)-2,2-dimethylhexanoic acid
SMILESCCC(CC(C)(C)C(=O)O)C1OCCCO1
InChIInChI=1S/C12H22O4/c1-4-9(8-12(2,3)11(13)14)10-15-6-5-7-16-10/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeyQKDVXAJAMSSILS-UHFFFAOYSA-N
XLogP2.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxan-2-yl)-2,2-dimethylhexanoic acid?
The IUPAC name of 4-(1,3-dioxan-2-yl)-2,2-dimethylhexanoic acid (CID 20705822) is 4-(1,3-dioxan-2-yl)-2,2-dimethylhexanoic acid.
What is the SMILES notation for 4-(1,3-dioxan-2-yl)-2,2-dimethylhexanoic acid?
The canonical SMILES for 4-(1,3-dioxan-2-yl)-2,2-dimethylhexanoic acid is CCC(CC(C)(C)C(=O)O)C1OCCCO1.
What is the InChIKey of 4-(1,3-dioxan-2-yl)-2,2-dimethylhexanoic acid?
The InChIKey is QKDVXAJAMSSILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-9(8-12(2,3)11(13)14)10-15-6-5-7-16-10/h9-10H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 4-(1,3-dioxan-2-yl)-2,2-dimethylhexanoic acid?
4-(1,3-dioxan-2-yl)-2,2-dimethylhexanoic acid has a molecular weight of 230.30 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxan-2-yl)-2,2-dimethylhexanoic acid is sourced from PubChem (CID 20705822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).