3-(1,3-dioxolan-2-ylmethyl)-4-methylpentanoic acid

C10H18O4 — CID 14588458

IUPAC3-(1,3-dioxolan-2-ylmethyl)-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)CC1OCCO1
InChIInChI=1S/C10H18O4/c1-7(2)8(5-9(11)12)6-10-13-3-4-14-10/h7-8,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyXUXDGMUTEDGMLM-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.50
Rot. Bonds5

About 3-(1,3-dioxolan-2-ylmethyl)-4-methylpentanoic acid

3-(1,3-dioxolan-2-ylmethyl)-4-methylpentanoic acid (PubChem CID 14588458) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-ylmethyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-ylmethyl)-4-methylpentanoic acid
PubChem CID14588458
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name3-(1,3-dioxolan-2-ylmethyl)-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)CC1OCCO1
InChIInChI=1S/C10H18O4/c1-7(2)8(5-9(11)12)6-10-13-3-4-14-10/h7-8,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyXUXDGMUTEDGMLM-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

3-(1,3-Dioxolan-2-yl)pentanoic acid
CID 69324317
2-[2-(1,3-Dioxolan-2-yl)ethyl]propanedioic acid
CID 11344726
(3R,4R,5R)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-one
CID 11805483
Methyl (r)-5,5-dimethoxy-3-methylpentanoic acid
CID 129820567
(4S,5S)-5-(2-methoxyethoxymethoxymethyl)-3,4-dimethyloxolan-2-one
CID 146018104
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
Methyl 4-(1,3-dioxolan-2-yl)hexanoate
CID 15014807
4-(Diethoxymethyl)-2-methylhexanoic acid
CID 18716741
5-(2-Methoxyethoxymethoxy)-2,4-dimethyl-5-oxopentanoic acid
CID 20440443
4-(1,3-Dioxolan-2-yl)-2,2-dimethylhexanoic acid
CID 20705823

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-ylmethyl)-4-methylpentanoic acid?
The IUPAC name of 3-(1,3-dioxolan-2-ylmethyl)-4-methylpentanoic acid (CID 14588458) is 3-(1,3-dioxolan-2-ylmethyl)-4-methylpentanoic acid.
What is the SMILES notation for 3-(1,3-dioxolan-2-ylmethyl)-4-methylpentanoic acid?
The canonical SMILES for 3-(1,3-dioxolan-2-ylmethyl)-4-methylpentanoic acid is CC(C)C(CC(=O)O)CC1OCCO1.
What is the InChIKey of 3-(1,3-dioxolan-2-ylmethyl)-4-methylpentanoic acid?
The InChIKey is XUXDGMUTEDGMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-7(2)8(5-9(11)12)6-10-13-3-4-14-10/h7-8,10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-(1,3-dioxolan-2-ylmethyl)-4-methylpentanoic acid?
3-(1,3-dioxolan-2-ylmethyl)-4-methylpentanoic 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 3-(1,3-dioxolan-2-ylmethyl)-4-methylpentanoic acid is sourced from PubChem (CID 14588458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).