(3S)-3-(methoxymethyl)-4-methyl-2-methylidenepentanoic acid

C9H16O3 — CID 11275285

IUPAC(3S)-3-(methoxymethyl)-4-methyl-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)[C@@H](COC)C(C)C
InChIInChI=1S/C9H16O3/c1-6(2)8(5-12-4)7(3)9(10)11/h6,8H,3,5H2,1-2,4H3,(H,10,11)/t8-/m0/s1
InChIKeyDJSSOVYRYOGGKM-QMMMGPOBSA-N
MW172.22 g/mol
LogP1.55
Rot. Bonds5

About (3S)-3-(methoxymethyl)-4-methyl-2-methylidenepentanoic acid

(3S)-3-(methoxymethyl)-4-methyl-2-methylidenepentanoic acid (PubChem CID 11275285) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (3S)-3-(methoxymethyl)-4-methyl-2-methylidenepentanoic acid.

Molecular Properties

Compound Name(3S)-3-(methoxymethyl)-4-methyl-2-methylidenepentanoic acid
PubChem CID11275285
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(3S)-3-(methoxymethyl)-4-methyl-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)[C@@H](COC)C(C)C
InChIInChI=1S/C9H16O3/c1-6(2)8(5-12-4)7(3)9(10)11/h6,8H,3,5H2,1-2,4H3,(H,10,11)/t8-/m0/s1
InChIKeyDJSSOVYRYOGGKM-QMMMGPOBSA-N
XLogP1.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methoxymethyl)-4-methyl-2-methylidenepentanoic acid?
The IUPAC name of (3S)-3-(methoxymethyl)-4-methyl-2-methylidenepentanoic acid (CID 11275285) is (3S)-3-(methoxymethyl)-4-methyl-2-methylidenepentanoic acid.
What is the SMILES notation for (3S)-3-(methoxymethyl)-4-methyl-2-methylidenepentanoic acid?
The canonical SMILES for (3S)-3-(methoxymethyl)-4-methyl-2-methylidenepentanoic acid is C=C(C(=O)O)[C@@H](COC)C(C)C.
What is the InChIKey of (3S)-3-(methoxymethyl)-4-methyl-2-methylidenepentanoic acid?
The InChIKey is DJSSOVYRYOGGKM-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(2)8(5-12-4)7(3)9(10)11/h6,8H,3,5H2,1-2,4H3,(H,10,11)/t8-/m0/s1.
What are the key properties of (3S)-3-(methoxymethyl)-4-methyl-2-methylidenepentanoic acid?
(3S)-3-(methoxymethyl)-4-methyl-2-methylidenepentanoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methoxymethyl)-4-methyl-2-methylidenepentanoic acid is sourced from PubChem (CID 11275285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).