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

C8H14O3 — CID 131854396

IUPAC(3S)-3-(methoxymethyl)-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)[C@H](CC)COC
InChIInChI=1S/C8H14O3/c1-4-7(5-11-3)6(2)8(9)10/h7H,2,4-5H2,1,3H3,(H,9,10)/t7-/m1/s1
InChIKeyWQLJRUAHUWHCDZ-SSDOTTSWSA-N
MW158.20 g/mol
LogP1.30
Rot. Bonds5

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

(3S)-3-(methoxymethyl)-2-methylidenepentanoic acid (PubChem CID 131854396) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (3S)-3-(methoxymethyl)-2-methylidenepentanoic acid.

Molecular Properties

Compound Name(3S)-3-(methoxymethyl)-2-methylidenepentanoic acid
PubChem CID131854396
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(3S)-3-(methoxymethyl)-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)[C@H](CC)COC
InChIInChI=1S/C8H14O3/c1-4-7(5-11-3)6(2)8(9)10/h7H,2,4-5H2,1,3H3,(H,9,10)/t7-/m1/s1
InChIKeyWQLJRUAHUWHCDZ-SSDOTTSWSA-N
XLogP1.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.30
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)-2-methylidenepentanoic acid?
The IUPAC name of (3S)-3-(methoxymethyl)-2-methylidenepentanoic acid (CID 131854396) is (3S)-3-(methoxymethyl)-2-methylidenepentanoic acid.
What is the SMILES notation for (3S)-3-(methoxymethyl)-2-methylidenepentanoic acid?
The canonical SMILES for (3S)-3-(methoxymethyl)-2-methylidenepentanoic acid is C=C(C(=O)O)[C@H](CC)COC.
What is the InChIKey of (3S)-3-(methoxymethyl)-2-methylidenepentanoic acid?
The InChIKey is WQLJRUAHUWHCDZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-7(5-11-3)6(2)8(9)10/h7H,2,4-5H2,1,3H3,(H,9,10)/t7-/m1/s1.
What are the key properties of (3S)-3-(methoxymethyl)-2-methylidenepentanoic acid?
(3S)-3-(methoxymethyl)-2-methylidenepentanoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methoxymethyl)-2-methylidenepentanoic acid is sourced from PubChem (CID 131854396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).