(2S,3S)-2-(2-methoxyethoxymethyl)-3-methylhex-5-enoic acid

C11H20O4 — CID 146545133

IUPAC(2S,3S)-2-(2-methoxyethoxymethyl)-3-methylhex-5-enoic acid
SMILESC=CC[C@H](C)[C@@H](COCCOC)C(=O)O
InChIInChI=1S/C11H20O4/c1-4-5-9(2)10(11(12)13)8-15-7-6-14-3/h4,9-10H,1,5-8H2,2-3H3,(H,12,13)/t9-,10+/m0/s1
InChIKeyUEIXSMWEQJBHJF-VHSXEESVSA-N
MW216.28 g/mol
LogP1.56
Rot. Bonds9

About (2S,3S)-2-(2-methoxyethoxymethyl)-3-methylhex-5-enoic acid

(2S,3S)-2-(2-methoxyethoxymethyl)-3-methylhex-5-enoic acid (PubChem CID 146545133) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2S,3S)-2-(2-methoxyethoxymethyl)-3-methylhex-5-enoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(2-methoxyethoxymethyl)-3-methylhex-5-enoic acid
PubChem CID146545133
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(2S,3S)-2-(2-methoxyethoxymethyl)-3-methylhex-5-enoic acid
SMILESC=CC[C@H](C)[C@@H](COCCOC)C(=O)O
InChIInChI=1S/C11H20O4/c1-4-5-9(2)10(11(12)13)8-15-7-6-14-3/h4,9-10H,1,5-8H2,2-3H3,(H,12,13)/t9-,10+/m0/s1
InChIKeyUEIXSMWEQJBHJF-VHSXEESVSA-N
XLogP1.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-(methoxymethyl)-3-methylhex-5-enoic acid
CID 146545497
2-(2-methoxyethoxymethyl)hex-5-enoic acid
CID 146545339
(2S)-3-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoic acid
CID 87267502
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,2-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]hex-5-en-3-ol
CID 89453262
2-(1-hydroxyethyl)pent-4-enoic acid
CID 18940262
1-methoxy-2-methylhex-5-en-3-ol
CID 116502507
6-(2-methoxyethoxy)-5-methylhex-1-en-3-one
CID 158126506
(2S)-2-[(1S)-1-aminoethyl]pent-4-enoic acid
CID 10866451
2-amino-3-(2-methoxyethoxy)propanoic acid
CID 20596399
(2S,3S)-1-methoxy-3-methylhex-5-ene-2-sulfonamide
CID 138668280
4-methoxy-2,3-dimethylbutanoic acid
CID 79418013
2-(2-methoxyethoxymethoxy)pent-4-en-1-ol
CID 74389573

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2-methoxyethoxymethyl)-3-methylhex-5-enoic acid?
The IUPAC name of (2S,3S)-2-(2-methoxyethoxymethyl)-3-methylhex-5-enoic acid (CID 146545133) is (2S,3S)-2-(2-methoxyethoxymethyl)-3-methylhex-5-enoic acid.
What is the SMILES notation for (2S,3S)-2-(2-methoxyethoxymethyl)-3-methylhex-5-enoic acid?
The canonical SMILES for (2S,3S)-2-(2-methoxyethoxymethyl)-3-methylhex-5-enoic acid is C=CC[C@H](C)[C@@H](COCCOC)C(=O)O.
What is the InChIKey of (2S,3S)-2-(2-methoxyethoxymethyl)-3-methylhex-5-enoic acid?
The InChIKey is UEIXSMWEQJBHJF-VHSXEESVSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-5-9(2)10(11(12)13)8-15-7-6-14-3/h4,9-10H,1,5-8H2,2-3H3,(H,12,13)/t9-,10+/m0/s1.
What are the key properties of (2S,3S)-2-(2-methoxyethoxymethyl)-3-methylhex-5-enoic acid?
(2S,3S)-2-(2-methoxyethoxymethyl)-3-methylhex-5-enoic acid has a molecular weight of 216.28 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2-methoxyethoxymethyl)-3-methylhex-5-enoic acid is sourced from PubChem (CID 146545133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).