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

C10H18O4 — CID 22898125

IUPAC4-(1,3-dioxolan-2-yl)-2-methylhexanoic acid
SMILESCCC(CC(C)C(=O)O)C1OCCO1
InChIInChI=1S/C10H18O4/c1-3-8(6-7(2)9(11)12)10-13-4-5-14-10/h7-8,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyKUJLGNAPBWWGMP-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.50
Rot. Bonds5

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

4-(1,3-dioxolan-2-yl)-2-methylhexanoic acid (PubChem CID 22898125) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-yl)-2-methylhexanoic acid.

Molecular Properties

Compound Name4-(1,3-dioxolan-2-yl)-2-methylhexanoic acid
PubChem CID22898125
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name4-(1,3-dioxolan-2-yl)-2-methylhexanoic acid
SMILESCCC(CC(C)C(=O)O)C1OCCO1
InChIInChI=1S/C10H18O4/c1-3-8(6-7(2)9(11)12)10-13-4-5-14-10/h7-8,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyKUJLGNAPBWWGMP-UHFFFAOYSA-N
XLogP1.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,3S)-3-(dimethoxymethyl)cyclopentane-1-carboxylic acid
CID 11116791
3-[(3S)-3-ethyl-2-methoxyoxolan-3-yl]propanoic acid
CID 11148366
(3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoic acid
CID 11819809
Ethyl 4-(1,3-dioxolan-2-yl)-2-ethylbutanoate
CID 121221361
4-(1,3-Dioxolan-2-yl)-4-methylpentanoic acid
CID 12510590
Ethyl 4-(diethoxymethyl)hexanoate
CID 12952917
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
2-(2-Ethoxy-2-ethyloxolan-3-yl)acetic acid
CID 18432791
4-(Diethoxymethyl)-2-methylhexanoic acid
CID 18716741
4-(Dimethoxymethyl)-2-methylhexanoic acid
CID 18716743

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxolan-2-yl)-2-methylhexanoic acid?
The IUPAC name of 4-(1,3-dioxolan-2-yl)-2-methylhexanoic acid (CID 22898125) is 4-(1,3-dioxolan-2-yl)-2-methylhexanoic acid.
What is the SMILES notation for 4-(1,3-dioxolan-2-yl)-2-methylhexanoic acid?
The canonical SMILES for 4-(1,3-dioxolan-2-yl)-2-methylhexanoic acid is CCC(CC(C)C(=O)O)C1OCCO1.
What is the InChIKey of 4-(1,3-dioxolan-2-yl)-2-methylhexanoic acid?
The InChIKey is KUJLGNAPBWWGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-3-8(6-7(2)9(11)12)10-13-4-5-14-10/h7-8,10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 4-(1,3-dioxolan-2-yl)-2-methylhexanoic acid?
4-(1,3-dioxolan-2-yl)-2-methylhexanoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.50, 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-methylhexanoic acid is sourced from PubChem (CID 22898125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).