(2S,3R)-3-(methoxymethoxy)-2-methylpent-4-enoic acid

C8H14O4 — CID 102458905

IUPAC(2S,3R)-3-(methoxymethoxy)-2-methylpent-4-enoic acid
SMILESC=C[C@@H](OCOC)[C@H](C)C(=O)O
InChIInChI=1S/C8H14O4/c1-4-7(12-5-11-3)6(2)8(9)10/h4,6-7H,1,5H2,2-3H3,(H,9,10)/t6-,7+/m0/s1
InChIKeyIBKXFNBMQJGALT-NKWVEPMBSA-N
MW174.20 g/mol
LogP0.88
Rot. Bonds6

About (2S,3R)-3-(methoxymethoxy)-2-methylpent-4-enoic acid

(2S,3R)-3-(methoxymethoxy)-2-methylpent-4-enoic acid (PubChem CID 102458905) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (2S,3R)-3-(methoxymethoxy)-2-methylpent-4-enoic acid.

Molecular Properties

Compound Name(2S,3R)-3-(methoxymethoxy)-2-methylpent-4-enoic acid
PubChem CID102458905
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(2S,3R)-3-(methoxymethoxy)-2-methylpent-4-enoic acid
SMILESC=C[C@@H](OCOC)[C@H](C)C(=O)O
InChIInChI=1S/C8H14O4/c1-4-7(12-5-11-3)6(2)8(9)10/h4,6-7H,1,5H2,2-3H3,(H,9,10)/t6-,7+/m0/s1
InChIKeyIBKXFNBMQJGALT-NKWVEPMBSA-N
XLogP0.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(methoxymethoxy)-2-methylpent-4-enoic acid?
The IUPAC name of (2S,3R)-3-(methoxymethoxy)-2-methylpent-4-enoic acid (CID 102458905) is (2S,3R)-3-(methoxymethoxy)-2-methylpent-4-enoic acid.
What is the SMILES notation for (2S,3R)-3-(methoxymethoxy)-2-methylpent-4-enoic acid?
The canonical SMILES for (2S,3R)-3-(methoxymethoxy)-2-methylpent-4-enoic acid is C=C[C@@H](OCOC)[C@H](C)C(=O)O.
What is the InChIKey of (2S,3R)-3-(methoxymethoxy)-2-methylpent-4-enoic acid?
The InChIKey is IBKXFNBMQJGALT-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H14O4/c1-4-7(12-5-11-3)6(2)8(9)10/h4,6-7H,1,5H2,2-3H3,(H,9,10)/t6-,7+/m0/s1.
What are the key properties of (2S,3R)-3-(methoxymethoxy)-2-methylpent-4-enoic acid?
(2S,3R)-3-(methoxymethoxy)-2-methylpent-4-enoic acid has a molecular weight of 174.20 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(methoxymethoxy)-2-methylpent-4-enoic acid is sourced from PubChem (CID 102458905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).