(3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoic acid

C9H16O4 — CID 11819809

IUPAC(3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoic acid
SMILESC[C@@H](CCC1OCCO1)CC(=O)O
InChIInChI=1S/C9H16O4/c1-7(6-8(10)11)2-3-9-12-4-5-13-9/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
InChIKeySUIKMUJDTAZBSY-ZETCQYMHSA-N
MW188.22 g/mol
LogP1.25
Rot. Bonds5

About (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoic acid

(3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoic acid (PubChem CID 11819809) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoic acid
PubChem CID11819809
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoic acid
SMILESC[C@@H](CCC1OCCO1)CC(=O)O
InChIInChI=1S/C9H16O4/c1-7(6-8(10)11)2-3-9-12-4-5-13-9/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
InChIKeySUIKMUJDTAZBSY-ZETCQYMHSA-N
XLogP1.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoic acid?
The IUPAC name of (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoic acid (CID 11819809) is (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoic acid.
What is the SMILES notation for (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoic acid?
The canonical SMILES for (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoic acid is C[C@@H](CCC1OCCO1)CC(=O)O.
What is the InChIKey of (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoic acid?
The InChIKey is SUIKMUJDTAZBSY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16O4/c1-7(6-8(10)11)2-3-9-12-4-5-13-9/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1.
What are the key properties of (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoic acid?
(3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(1,3-dioxolan-2-yl)-3-methylpentanoic acid is sourced from PubChem (CID 11819809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).