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

C11H20O4 — CID 20705823

IUPAC4-(1,3-dioxolan-2-yl)-2,2-dimethylhexanoic acid
SMILESCCC(CC(C)(C)C(=O)O)C1OCCO1
InChIInChI=1S/C11H20O4/c1-4-8(9-14-5-6-15-9)7-11(2,3)10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKeyVWKYERFXWPCAER-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.89
Rot. Bonds5

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

4-(1,3-dioxolan-2-yl)-2,2-dimethylhexanoic acid (PubChem CID 20705823) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-yl)-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name4-(1,3-dioxolan-2-yl)-2,2-dimethylhexanoic acid
PubChem CID20705823
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name4-(1,3-dioxolan-2-yl)-2,2-dimethylhexanoic acid
SMILESCCC(CC(C)(C)C(=O)O)C1OCCO1
InChIInChI=1S/C11H20O4/c1-4-8(9-14-5-6-15-9)7-11(2,3)10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKeyVWKYERFXWPCAER-UHFFFAOYSA-N
XLogP1.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3S)-3-ethyl-2-methoxyoxolan-3-yl]propanoic acid
CID 11148366
Diethyl [2-(1,3-dioxolan-2-yl)ethyl](ethyl)propanedioate
CID 71380135
Ethyl 4-(1,3-dioxolan-2-yl)-2-ethylbutanoate
CID 121221361
4-(1,3-Dioxolan-2-yl)-4-methylpentanoic acid
CID 12510590
4-(1,3-Dioxolan-2-yl)-2-methylbutanoic acid
CID 14195034
3-(1,3-Dioxolan-2-ylmethyl)-4-methylpentanoic acid
CID 14588458
Methyl 4-(1,3-dioxolan-2-yl)hexanoate
CID 15014807
4-(Diethoxymethyl)-2-methylhexanoic acid
CID 18716741
4-(Dimethoxymethyl)-2,2,4-trimethylhexanoic acid
CID 18716742
4-(Dimethoxymethyl)-2-methylhexanoic acid
CID 18716743
4-(1,3-Dioxan-2-yl)-2,2-dimethylhexanoic acid
CID 20705822
2,2-Bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]pentanedioic acid
CID 21394119

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxolan-2-yl)-2,2-dimethylhexanoic acid?
The IUPAC name of 4-(1,3-dioxolan-2-yl)-2,2-dimethylhexanoic acid (CID 20705823) is 4-(1,3-dioxolan-2-yl)-2,2-dimethylhexanoic acid.
What is the SMILES notation for 4-(1,3-dioxolan-2-yl)-2,2-dimethylhexanoic acid?
The canonical SMILES for 4-(1,3-dioxolan-2-yl)-2,2-dimethylhexanoic acid is CCC(CC(C)(C)C(=O)O)C1OCCO1.
What is the InChIKey of 4-(1,3-dioxolan-2-yl)-2,2-dimethylhexanoic acid?
The InChIKey is VWKYERFXWPCAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-8(9-14-5-6-15-9)7-11(2,3)10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 4-(1,3-dioxolan-2-yl)-2,2-dimethylhexanoic acid?
4-(1,3-dioxolan-2-yl)-2,2-dimethylhexanoic acid has a molecular weight of 216.28 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-2-yl)-2,2-dimethylhexanoic acid is sourced from PubChem (CID 20705823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).